(S)-1-((3S,6S,9S,15S)-1-((3S,8R,11S,14S,17S,20S,23R,26S,29R,34R,40S,43S,46R,49S,52S,55S,60aS,70S,73S,76S,79S,82S,85S)-34-amino-17-(2-amino-2-oxoethyl)-14,20-bis(4-aminobutyl)-52-benzyl-55-((S)-sec-butyl)-40-(2-carboxyethyl)-79,85-bis((R)-1-hydroxyethyl)-26,43-bis(hydroxymethyl)-70,73-diisobutyl-11,49,82-triisopropyl-76-methyl-1,10,13,16,19,22,25,28,35,38,41,44,47,50,53,56,66,69,72,75,78,81,84,87-tetracosaoxohexapentacontahydro-29,3-(epiminoethanoiminoethanoiminoethanoiminoethanoiminoethanoiminoethanoiminoethanoiminomethano)-23,46-(methanodithiomethano)pyrrolo[2,1-g][1,2,33,34,5,8,11,14,17,20,23,26,29,38,41,44,47,50,53,56]tetrathiahexadecaazacyclooctapentacontin-8-yl)-9-(2-amino-2-oxoethyl)-15-((S)-sec-butyl)-6-(3-guanidinopropyl)-3-(4-hydroxybenzyl)-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecan-16-oyl)pyrrolidine-2-carboxylic acid

ID: ALA4864358

PubChem CID: 164625520

Max Phase: Preclinical

Molecular Formula: C139H222N38O41S6

Molecular Weight: 3273.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N3)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)O

Standard InChI:  InChI=1S/C139H222N38O41S6/c1-18-70(13)107(136(215)177-47-29-36-97(177)138(217)218)169-102(187)56-150-114(193)87(52-98(143)183)160-116(195)81(34-27-45-147-139(145)146)155-120(199)85(51-76-37-39-77(182)40-38-76)159-127(206)93-62-222-224-64-95-129(208)174-110(74(17)181)135(214)172-106(69(11)12)133(212)175-109(73(16)180)134(213)151-72(15)111(190)157-84(49-66(5)6)119(198)158-83(48-65(3)4)113(192)149-55-101(186)153-91-60-220-219-59-78(142)112(191)148-54-100(185)152-82(41-42-103(188)189)117(196)163-89(57-178)123(202)166-94(128(207)171-104(67(7)8)131(210)162-86(50-75-30-21-20-22-31-75)122(201)173-108(71(14)19-2)137(216)176-46-28-35-96(176)130(209)167-95)63-223-221-61-92(165-124(203)90(58-179)164-125(91)204)126(205)156-79(32-23-25-43-140)115(194)161-88(53-99(144)184)121(200)154-80(33-24-26-44-141)118(197)170-105(68(9)10)132(211)168-93/h20-22,30-31,37-40,65-74,78-97,104-110,178-182H,18-19,23-29,32-36,41-64,140-142H2,1-17H3,(H2,143,183)(H2,144,184)(H,148,191)(H,149,192)(H,150,193)(H,151,213)(H,152,185)(H,153,186)(H,154,200)(H,155,199)(H,156,205)(H,157,190)(H,158,198)(H,159,206)(H,160,195)(H,161,194)(H,162,210)(H,163,196)(H,164,204)(H,165,203)(H,166,202)(H,167,209)(H,168,211)(H,169,187)(H,170,197)(H,171,207)(H,172,214)(H,173,201)(H,174,208)(H,175,212)(H,188,189)(H,217,218)(H4,145,146,147)/t70-,71-,72-,73+,74+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,104-,105-,106-,107-,108-,109-,110-/m0/s1

Standard InChI Key:  WBGSRJBKOKUOOJ-KOHCOPRQSA-N

Molfile:  

 
     RDKit          2D

224230  0  0  0  0  0  0  0  0999 V2000
   -5.7457  -24.2455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833  -23.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5375  -22.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791  -23.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041  -24.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291  -22.1206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1166  -22.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0124  -21.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958  -22.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542  -21.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500  -20.8373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875  -20.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416  -19.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833  -19.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291  -21.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708  -20.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167  -21.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458  -20.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209  -22.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208  -19.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167  -18.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -18.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583  -18.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750  -18.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708  -17.2456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541  -17.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084  -17.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459  -15.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125  -16.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583  -18.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833  -16.6540    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750  -15.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791  -15.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958  -15.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417  -14.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208  -14.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250  -13.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417  -14.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458  -14.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041  -13.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500  -12.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083  -12.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624  -14.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250  -13.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208  -13.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708  -14.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291  -14.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333  -13.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750  -12.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708  -12.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750  -11.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916  -11.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375  -11.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167  -11.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208  -10.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542  -11.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000  -11.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416  -10.6041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124  -10.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291  -11.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291  -10.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583   -9.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -9.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708   -9.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458  -10.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4582  -10.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -9.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708  -10.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5249   -8.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9582   -5.0291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8874  -10.5749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999  -10.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3165  -11.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3165  -10.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999   -9.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3165   -8.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8874   -8.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0291  -10.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7458  -10.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4582   -9.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4582  -10.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7458  -11.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4582  -11.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0291  -11.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1749  -10.5749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8874  -10.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6040  -11.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6040  -10.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8874   -9.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6040   -8.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1749   -8.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3165  -10.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0289  -10.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7456   -9.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0289  -11.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7456  -10.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4623  -10.5749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1748  -10.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8873  -11.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8873  -10.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1748   -9.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8873   -8.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8873   -8.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6039   -9.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6039  -10.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3165  -10.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0332   -9.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0332  -10.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3165  -11.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0332  -11.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0332  -12.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7497  -11.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7497  -10.5749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4623  -10.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1747  -11.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1747  -10.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8914  -10.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6039  -10.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3206   -9.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3206  -10.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8748  -13.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583  -14.9081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.0330  -10.5749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7497  -10.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4622  -11.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4622  -10.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7497   -9.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4622   -8.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1788  -10.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8914  -10.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6039   -9.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6039  -10.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7163  -14.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0040  -18.1248    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.3205  -10.5749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0330  -10.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7497  -11.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7497  -10.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0330   -9.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7497   -8.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7497   -8.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4664   -7.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4664   -6.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4664  -10.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1788  -10.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8913   -9.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8913  -10.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1788  -11.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8913  -11.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8913  -12.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6080  -11.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6080  -10.5749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.3204  -10.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0371  -11.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0371  -10.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3204   -9.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0371   -8.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0371   -8.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7538   -7.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7538   -6.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.7538  -10.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.4662  -10.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1788   -9.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.1788  -10.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4662  -11.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1788  -11.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7538  -11.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8954  -10.5749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.6079  -10.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3246  -11.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.3246  -10.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0079   -8.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8537   -5.2791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   41.0371  -10.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.7495  -10.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4662   -9.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.4662  -10.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7495  -11.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4662  -12.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4662  -11.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1829  -11.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8954  -11.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8954  -12.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1829  -13.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6078  -13.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.3245   -7.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.3245   -6.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6078   -6.4541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.0370   -6.4541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.1829  -10.5749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.8954  -10.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6078  -11.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.6078  -10.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8954   -9.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6078   -8.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6078   -8.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3245  -10.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.0370  -10.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.7536   -9.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.7536  -10.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0370  -11.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.7536  -11.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.7536  -12.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.4703  -11.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   47.4703  -10.5749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   48.1828  -10.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.8953  -11.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.8953  -10.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.6120  -10.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   50.3245  -10.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.0412   -9.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.0412  -10.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.3245  -11.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.0412  -11.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.6120  -11.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.6120  -12.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.7577  -10.5749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   52.5161  -10.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.9661   -8.9874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.6203   -9.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.1995  -10.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.9161  -11.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.8078  -11.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.3828   -9.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  1  0
 10 11  1  0
 14 20  1  0
 23 26  1  0
 29 32  1  0
 35 39  1  0
 42 50  1  0
 53 58  1  0
 61 65  1  0
 68 71  1  0
 74 78  1  0
 81 85  1  0
 88 92  1  0
 96 97  1  0
100105  1  0
108113  1  0
116117  1  0
120123  1  0
126129  1  0
132135  1  0
138144  1  0
147152  1  0
155161  1  0
164168  1  0
171174  1  0
177190  1  0
193197  1  0
200205  1  0
208209  1  0
212217  1  0
220224  1  0
  2  1  1  6
  2  4  1  0
  4  3  2  0
  2  5  1  0
  5  6  1  0
  7  8  1  0
  8 10  1  0
 10  9  2  0
 12 11  1  6
 12 14  1  0
 14 13  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 21 20  1  1
 21 23  1  0
 23 22  2  0
 21 24  1  0
 24 25  1  0
 27 26  1  6
 27 29  1  0
 29 28  2  0
 27 30  1  0
 30 31  1  0
 33 32  1  1
 33 35  1  0
 35 34  2  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 40 39  1  6
 40 42  1  0
 42 41  2  0
 40 43  1  0
 43 45  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 44  1  0
 51 50  1  1
 51 53  1  0
 53 52  2  0
 51 54  1  0
 54 55  1  6
 54 56  1  0
 56 57  1  0
 58 59  1  0
 59 61  1  1
 61 60  2  0
 59 62  1  0
 63 64  1  0
 64 62  1  0
 63 58  1  0
 66 65  1  6
 66 68  1  0
 68 67  2  0
 66 69  1  0
 69 70  1  0
 72 71  1  1
 72 74  1  0
 74 73  2  0
 72 75  1  0
 75 76  1  1
 75 77  1  0
 78 79  1  0
 79 81  1  0
 81 80  2  0
 79 82  1  6
 82 83  1  0
 82 84  1  0
 86 85  1  1
 86 88  1  0
 88 87  2  0
 86 89  1  0
 89 90  1  1
 89 91  1  0
 92 93  1  0
 93 96  1  0
 96 94  2  0
 93 95  1  6
 97 98  1  0
 98100  1  0
100 99  2  0
 98101  1  1
101102  1  0
102103  1  0
102104  1  0
105106  1  0
106108  1  0
108107  2  0
106109  1  6
109110  1  0
110111  1  0
110112  1  0
113114  1  0
114116  1  0
116115  2  0
117118  1  0
118120  1  6
120119  2  0
118121  1  0
121122  1  0
123124  1  0
124126  1  0
126125  2  0
124127  1  1
127128  1  0
129130  1  0
130132  1  6
132131  2  0
130133  1  0
133134  1  0
135136  1  0
136138  1  0
138137  2  0
136139  1  1
139140  1  0
140141  1  0
141142  1  0
142143  1  0
144145  1  0
145147  1  0
147146  2  0
145148  1  6
148149  1  0
149150  2  0
149151  1  0
152153  1  0
153155  1  0
155154  2  0
153156  1  1
156157  1  0
157158  1  0
158159  1  0
159160  1  0
161162  1  0
162164  1  0
164163  2  0
162165  1  6
165166  1  0
165167  1  0
168169  1  0
169171  1  1
171170  2  0
169172  1  0
172173  1  0
174175  1  0
175177  1  0
177176  2  0
175178  1  6
178180  1  0
179180  2  0
180181  1  0
181182  2  0
182183  1  0
183184  2  0
184179  1  0
183185  1  0
186187  1  0
187188  1  0
187189  2  0
190191  1  0
191193  1  0
193192  2  0
191194  1  1
194195  1  0
195196  1  0
196186  1  0
197198  1  0
198200  1  0
200199  2  0
198201  1  6
201202  1  0
202203  2  0
202204  1  0
205206  1  0
206208  1  0
208207  2  0
210209  1  6
210212  1  0
212211  2  0
210213  1  0
213214  1  1
213215  1  0
215216  1  0
217218  1  0
218220  1  6
220219  2  0
218221  1  0
222223  1  0
223221  1  0
222217  1  0
  6122  1  0
 31134  1  0
 70173  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4864358

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3273.93

Molecular Weight (Monoisotopic): 3271.4779

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Muratspahić E, Tomašević N, Nasrollahi-Shirazi S, Gattringer J, Emser FS, Freissmuth M, Gruber CW..  (2021)  Plant-Derived Cyclotides Modulate κ-Opioid Receptor Signaling.,  84  (8.0): [PMID:34308635] [10.1021/acs.jnatprod.1c00301]

Source

Source(1):

• Scientific Literature