(S)-1-((3S,6S,9S,15S,18S)-1-((3R,8R,11S,14S,17S,20S,23R,26S,29R,34R,40S,43S,46R,49S,52S,55S,60aS,70S,73S,76S,79S,82S)-34-amino-14,17,20-tris(4-aminobutyl)-52-benzyl-55,70,82-tri((S)-sec-butyl)-40-(2-carboxyethyl)-79-((R)-1-hydroxyethyl)-26,43-bis(hydroxymethyl)-11,49-diisopropyl-73,76-dimethyl-1,10,13,16,19,22,25,28,35,38,41,44,47,50,53,56,66,69,72,75,78,81,84-tricosaoxohexapentacontahydro-29,3-(epiminoethanoiminoethanoiminoethanoiminoethanoiminoethanoiminoethanoiminomethano)-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)-18-((S)-sec-butyl)-6-(3-guanidinopropyl)-3-(4-hydroxybenzyl)-15-isopropyl-1,4,7,10,13,16-hexaoxo-2,5,8,11,14,17-hexaazanonadecan-19-oyl)pyrrolidine-2-carboxylic acid

ID: ALA4874532

PubChem CID: 164626474

Max Phase: Preclinical

Molecular Formula: C140H226N38O39S6

Molecular Weight: 3257.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CO)C(=O)N3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N2

Standard InChI:  InChI=1S/C140H226N38O39S6/c1-18-71(11)107-131(208)151-58-101(185)155-92-63-219-218-62-81(144)114(191)149-57-100(184)154-86(46-47-103(187)188)119(196)163-90(60-179)123(200)166-95-66-222-220-64-93(165-124(201)91(61-180)164-125(92)202)126(203)159-83(37-26-29-49-142)117(194)156-82(36-25-28-48-141)116(193)157-84(38-27-30-50-143)120(197)170-106(70(9)10)133(210)168-94(127(204)160-87(55-79-42-44-80(182)45-43-79)121(198)158-85(39-31-51-148-140(146)147)118(195)161-89(56-99(145)183)115(192)150-59-102(186)169-104(68(5)6)134(211)175-110(74(14)21-4)138(215)178-53-33-41-98(178)139(216)217)65-221-223-67-96(129(206)173-108(72(12)19-2)135(212)176-111(77(17)181)136(213)153-75(15)112(189)152-76(16)113(190)172-107)167-130(207)97-40-32-52-177(97)137(214)109(73(13)20-3)174-122(199)88(54-78-34-23-22-24-35-78)162-132(209)105(69(7)8)171-128(95)205/h22-24,34-35,42-45,68-77,81-98,104-111,179-182H,18-21,25-33,36-41,46-67,141-144H2,1-17H3,(H2,145,183)(H,149,191)(H,150,192)(H,151,208)(H,152,189)(H,153,213)(H,154,184)(H,155,185)(H,156,194)(H,157,193)(H,158,198)(H,159,203)(H,160,204)(H,161,195)(H,162,209)(H,163,196)(H,164,202)(H,165,201)(H,166,200)(H,167,207)(H,168,210)(H,169,186)(H,170,197)(H,171,205)(H,172,190)(H,173,206)(H,174,199)(H,175,211)(H,176,212)(H,187,188)(H,216,217)(H4,146,147,148)/t71-,72-,73-,74-,75-,76-,77+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,104-,105-,106-,107-,108-,109-,110-,111-/m0/s1

Standard InChI Key:  SMYWKECNUSJORS-YYQNYBCISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4874532

   ---

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: 3257.98

Molecular Weight (Monoisotopic): 3255.5194

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