N1,N8-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)octanediamide

ID: ALA4520170

PubChem CID: 155542264

Max Phase: Preclinical

Molecular Formula: C94H142N24O26S4

Molecular Weight: 2152.58

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

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)CCCCCCC(=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/C94H142N24O26S4/c1-5-51(3)79-91(141)109-59(31-33-69(95)121)83(133)111-63(45-71(97)123)85(135)113-65(49-147-145-41-35-77(129)105-61(87(137)115-79)43-53-23-27-55(119)28-24-53)93(143)117-39-15-19-67(117)89(139)107-57(81(131)103-47-73(99)125)17-11-13-37-101-75(127)21-9-7-8-10-22-76(128)102-38-14-12-18-58(82(132)104-48-74(100)126)108-90(140)68-20-16-40-118(68)94(144)66-50-148-146-42-36-78(130)106-62(44-54-25-29-56(120)30-26-54)88(138)116-80(52(4)6-2)92(142)110-60(32-34-70(96)122)84(134)112-64(46-72(98)124)86(136)114-66/h23-30,51-52,57-68,79-80,119-120H,5-22,31-50H2,1-4H3,(H2,95,121)(H2,96,122)(H2,97,123)(H2,98,124)(H2,99,125)(H2,100,126)(H,101,127)(H,102,128)(H,103,131)(H,104,132)(H,105,129)(H,106,130)(H,107,139)(H,108,140)(H,109,141)(H,110,142)(H,111,133)(H,112,134)(H,113,135)(H,114,136)(H,115,137)(H,116,138)/t51-,52-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,79-,80-/m0/s1

Standard InChI Key: ZDNJZRGGEPWRHQ-ZNYJKLTESA-N

Molfile:

 
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128124  2  0
 29118  1  0
 61 30  1  0
 32 31  1  0
135146  1  0
112 17  1  0
 72115  1  0
136 87  1  0
  7 13  1  0
 60  9  1  0
139 47  1  0
114 12  1  0
131128  1  6
 68104  1  0
114125  1  0
  5 33  2  0
 36105  1  1
 69109  1  0
 90 45  1  0
 88 21  1  6
 80 76  1  0
114 57  1  1
128 79  1  0
 24  1  2  0
129 99  1  0
  2 88  1  0
127 98  1  0
 23 55  2  0
119 57  1  0
 70147  2  0
  5132  1  0
 48 40  1  0
 22144  1  0
125 70  1  0
 71138  1  0
 82102  1  0
126 83  2  0
 40 87  1  0
111122  1  0
103 48  1  0
 15142  1  0
134103  1  0
133 55  1  0
 21 24  1  0
 79 86  1  0
127 85  2  0
M  END

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

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: 2152.58	Molecular Weight (Monoisotopic): 2150.9410	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]

N1,N8-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)octanediamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source