N1,N10-bis((S)-5-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-sec-butyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)pyrrolidine-2-carboxamido)-6-(2-amino-2-oxoethylamino)-6-oxohexyl)decanediamide

ID: ALA4541104

PubChem CID: 155551252

Max Phase: Preclinical

Molecular Formula: C96H146N24O26S4

Molecular Weight: 2180.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N2)C(=O)NCC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O

Standard InChI:  InChI=1S/C96H146N24O26S4/c1-5-53(3)81-93(143)111-61(33-35-71(97)123)85(135)113-65(47-73(99)125)87(137)115-67(51-149-147-43-37-79(131)107-63(89(139)117-81)45-55-25-29-57(121)30-26-55)95(145)119-41-17-21-69(119)91(141)109-59(83(133)105-49-75(101)127)19-13-15-39-103-77(129)23-11-9-7-8-10-12-24-78(130)104-40-16-14-20-60(84(134)106-50-76(102)128)110-92(142)70-22-18-42-120(70)96(146)68-52-150-148-44-38-80(132)108-64(46-56-27-31-58(122)32-28-56)90(140)118-82(54(4)6-2)94(144)112-62(34-36-72(98)124)86(136)114-66(48-74(100)126)88(138)116-68/h25-32,53-54,59-70,81-82,121-122H,5-24,33-52H2,1-4H3,(H2,97,123)(H2,98,124)(H2,99,125)(H2,100,126)(H2,101,127)(H2,102,128)(H,103,129)(H,104,130)(H,105,133)(H,106,134)(H,107,131)(H,108,132)(H,109,141)(H,110,142)(H,111,143)(H,112,144)(H,113,135)(H,114,136)(H,115,137)(H,116,138)(H,117,139)(H,118,140)/t53-,54-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,81-,82-/m0/s1

Standard InChI Key:  JTYYTRAVGLFARZ-KOFKWYMHSA-N

Molfile:  

 
     RDKit          2D

150155  0  0  0  0  0  0  0  0999 V2000
   35.6482  -18.8738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0074  -23.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0348  -21.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8994  -21.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8273  -20.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4697  -21.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8925  -21.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496  -19.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8972  -20.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9381  -21.3562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1846  -21.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7557  -20.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543  -20.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124  -22.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3261  -21.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0250  -19.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3482  -21.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492  -18.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6580  -18.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1841  -24.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395  -23.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6334  -24.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117  -23.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8026  -13.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3291  -20.9347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953  -25.0063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7906  -23.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010  -23.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5649  -20.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6957  -20.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1232  -20.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1777  -21.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0209  -22.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1111  -22.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1902  -23.3166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3667  -19.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7214  -22.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2436  -15.7318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971  -21.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5168  -20.8761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210  -26.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4129  -12.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5567  -22.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864  -21.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8847  -20.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4971  -18.9478    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.6151  -21.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1014  -19.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6739  -19.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.2329  -17.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604  -19.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0340  -21.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4910  -19.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2585  -18.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5996  -20.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1393  -23.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2991  -22.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2654  -16.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1632  -22.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6176  -14.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0478  -18.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8933  -21.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7258  -22.6092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4760  -21.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9125  -20.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2240  -13.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5799  -23.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4866  -20.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674  -22.8327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4628  -21.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6059  -21.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442  -25.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8161  -16.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4714  -21.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9525  -22.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2022  -12.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1785  -21.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6821  -18.1455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6056  -24.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121  -22.3444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8379  -17.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0409  -21.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4177  -23.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0500  -17.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7817  -20.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324  -17.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4226  -15.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2803  -19.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330  -24.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1862  -20.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2483  -22.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4436  -17.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967  -20.9784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1381  -23.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557  -18.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7480  -21.6535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0757  -18.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1375  -21.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288  -23.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8283  -14.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8086  -12.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6332  -16.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0547  -16.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9064  -21.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8650  -18.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0329  -15.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3061  -22.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7496  -21.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0520  -22.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646  -20.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224  -24.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2121  -24.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6143  -21.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0600  -20.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7580  -21.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3191  -21.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707  -19.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3214  -21.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2377  -25.4027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2179  -14.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0431  -21.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4482  -16.8578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710  -19.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3498  -19.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.0697  -19.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4693  -18.7901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7953  -22.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6590  -17.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7088  -23.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5228  -19.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545  -24.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860  -20.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6749  -17.9008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752  -20.4983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6043  -21.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645  -21.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450  -18.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2060  -25.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0818  -17.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906  -21.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3232  -22.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7695  -20.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7478  -20.9044    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017  -22.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9362  -19.1256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.0269  -16.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9585  -21.1444    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5890  -22.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3060  -20.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4007  -24.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
137 86  1  0
 39 44  1  0
121114  1  0
137 18  1  0
144140  2  0
 65 31  1  6
143 17  1  0
 16  5  1  0
 10 77  1  0
 22 72  2  0
 78 46  1  0
147143  1  0
102122  1  0
 83150  1  0
 28112  2  0
 22119  1  0
103 38  1  0
 59 17  1  0
 76 24  2  0
 75 43  2  0
 79138  1  0
 45 49  2  0
  6 96  1  0
 25 71  1  0
 54 61  1  0
 14 99  1  0
  9 71  1  1
132123  1  0
 19145  1  0
 52 33  1  0
 35 28  1  0
114 85  2  0
144 14  1  0
127  2  1  0
 11 70  1  0
 66 42  2  0
 61  1  1  0
135  4  1  0
117 95  1  0
 42101  1  0
 81146  1  0
 83 56  2  0
 62 11  1  0
100 66  1  0
 82116  1  0
139 78  1  0
 28127  1  0
 84105  1  0
126 88  1  0
 38106  1  0
 61 50  2  0
 77  6  1  1
 15135  1  0
 12 52  1  0
127 23  1  1
 44134  1  0
 47 62  1  0
146 73  1  0
  9  5  1  0
 29 13  1  0
 99 89  1  1
115  3  1  0
 23111  1  0
149 53  2  0
104149  1  0
 95137  2  0
 91109  1  0
 33 57  2  0
 18 51  2  0
114124  1  0
 88125  1  6
 27 79  1  6
  7 90  1  0
 42 76  1  0
 90136  1  0
 59 75  1  6
 13147  1  0
129 83  1  0
141 94  2  0
116113  1  0
 31 10  1  0
 55 16  1  0
123117  2  0
121 96  1  1
 84 81  1  0
128103  2  0
110  8  2  0
103 58  1  0
108 82  1  0
  2144  1  0
 74108  1  0
  9 98  1  0
 21131  1  0
 60 24  1  0
 19133  2  0
 84122  1  1
105126  1  0
105 97  2  0
138 26  1  0
 99 21  1  0
 77 91  1  0
 67 27  1  0
138 41  2  0
 67 20  2  0
 69 67  1  0
 32 74  1  0
118 47  1  0
 39 93  2  0
 36 19  1  0
 45 30  1  0
 71148  2  0
 98 55  1  0
 59 69  1  0
134110  1  0
  3 15  1  0
120 60  1  0
115142  2  0
106102  1  0
 70115  1  0
 40149  1  0
 44132  1  1
 30104  1  0
111 22  1  0
106120  1  1
123 51  1  0
109 64  1  0
  4 32  1  0
 33 63  1  0
 27 35  1  0
125 54  1  0
 14 80  1  6
 60100  2  0
116107  2  0
 58139  1  0
 10 64  1  0
104 37  1  1
  6 68  2  0
136 12  1  0
 98 75  1  0
102 87  2  0
 52 25  1  1
110 29  1  0
141 34  1  0
 63129  1  0
 48 65  1  0
 65 40  1  0
 81 92  1  6
124 36  1  0
 80 39  1  0
 88 45  1  0
113  7  1  0
121118  1  0
 31130  2  0
 37141  1  0
 46 48  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4541104

   ---

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: 2180.63

Molecular Weight (Monoisotopic): 2178.9723

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. Busnelli M, Kleinau G, Muttenthaler M, Stoev S, Manning M, Bibic L, Howell LA, McCormick PJ, Di Lascio S, Braida D, Sala M, Rovati GE, Bellini T, Chini B..  (2016)  Design and Characterization of Superpotent Bivalent Ligands Targeting Oxytocin Receptor Dimers via a Channel-Like Structure.,  59  (15): [PMID:27420737] [10.1021/acs.jmedchem.6b00564]

Source

Source(1):

• Scientific Literature