N1,N14-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)tetradecanediamide

ID: ALA4567752

PubChem CID: 155560248

Max Phase: Preclinical

Molecular Formula: C100H154N24O26S4

Molecular Weight: 2236.74

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)CCCCCCCCCCCCC(=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/C100H154N24O26S4/c1-5-57(3)85-97(147)115-65(37-39-75(101)127)89(139)117-69(51-77(103)129)91(141)119-71(55-153-151-47-41-83(135)111-67(93(143)121-85)49-59-29-33-61(125)34-30-59)99(149)123-45-21-25-73(123)95(145)113-63(87(137)109-53-79(105)131)23-17-19-43-107-81(133)27-15-13-11-9-7-8-10-12-14-16-28-82(134)108-44-20-18-24-64(88(138)110-54-80(106)132)114-96(146)74-26-22-46-124(74)100(150)72-56-154-152-48-42-84(136)112-68(50-60-31-35-62(126)36-32-60)94(144)122-86(58(4)6-2)98(148)116-66(38-40-76(102)128)90(140)118-70(52-78(104)130)92(142)120-72/h29-36,57-58,63-74,85-86,125-126H,5-28,37-56H2,1-4H3,(H2,101,127)(H2,102,128)(H2,103,129)(H2,104,130)(H2,105,131)(H2,106,132)(H,107,133)(H,108,134)(H,109,137)(H,110,138)(H,111,135)(H,112,136)(H,113,145)(H,114,146)(H,115,147)(H,116,148)(H,117,139)(H,118,140)(H,119,141)(H,120,142)(H,121,143)(H,122,144)/t57-,58-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,85-,86-/m0/s1

Standard InChI Key:  WCLSQZOTPGJZMB-DXCTZZHPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4567752

   ---

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: 2236.74

Molecular Weight (Monoisotopic): 2235.0349

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