(S)-2-(2-((S)-2-((S)-1-((6S,9S,12S,15S,18S)-15-((1H-imidazol-4-yl)methyl)-1-amino-18-(4-aminobutyl)-9-(cyclohexylmethyl)-12-(hydroxymethyl)-1-imino-8-methyl-7,10,13,16,19-pentaoxo-6-((S)-1-((6S,9S,12S,15S,18S,21S)-1,21,25-triamino-9-(3-amino-3-oxopropyl)-18-benzyl-12,15-bis(3-guanidinopropyl)-1-imino-8,11,14,17,20-pentaoxo-2,7,10,13,16,19-hexaazapentacosanecarbonyl)pyrrolidine-2-carboxamido)-2,8,11,14,17,20-hexaazadocosane)pyrrolidine-2-carboxamido)hexanamido)-2-methylpropanamido)-3-(4-bromophenyl)propanoic acid

ID: ALA5286901

Chembl Id: CHEMBL5286901

Max Phase: Preclinical

Molecular Formula: C100H163BrN34O20

Molecular Weight: 2241.53

Names and Identifiers

Canonical SMILES:  CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1CCCCC1)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O

Standard InChI:  InChI=1S/C100H163BrN34O20/c1-5-6-28-67(88(147)132-100(2,3)95(155)131-73(94(153)154)51-60-36-38-61(101)39-37-60)125-89(148)75-34-21-48-134(75)79(138)55-119-81(140)64(29-14-16-43-103)121-86(145)72(53-62-54-114-57-120-62)129-87(146)74(56-136)130-91(150)77(52-59-25-11-8-12-26-59)133(4)92(151)69(32-19-46-117-98(110)111)127-90(149)76-35-22-49-135(76)93(152)70(33-20-47-118-99(112)113)126-84(143)68(40-41-78(105)137)124-83(142)65(30-17-44-115-96(106)107)122-82(141)66(31-18-45-116-97(108)109)123-85(144)71(50-58-23-9-7-10-24-58)128-80(139)63(104)27-13-15-42-102/h7,9-10,23-24,36-39,54,57,59,63-77,136H,5-6,8,11-22,25-35,40-53,55-56,102-104H2,1-4H3,(H2,105,137)(H,114,120)(H,119,140)(H,121,145)(H,122,141)(H,123,144)(H,124,142)(H,125,148)(H,126,143)(H,127,149)(H,128,139)(H,129,146)(H,130,150)(H,131,155)(H,132,147)(H,153,154)(H4,106,107,115)(H4,108,109,116)(H4,110,111,117)(H4,112,113,118)/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-/m0/s1

Standard InChI Key:  ZUAMSWDJYWZHMY-CZRSVNQGSA-N

Alternative Forms

1. Parent:

   

   ALA5286901

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2241.53

Molecular Weight (Monoisotopic): 2239.1966

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. Fernandez KX, Fischer C, Vu J, Gheblawi M, Wang W, Gottschalk S, Iturrioz X, Llorens-Cortés C, Oudit GY, Vederas JC..  (2021)  Metabolically stable apelin-analogues, incorporating cyclohexylalanine and homoarginine, as potent apelin receptor activators.,  12  (8.0): [PMID:34458742] [10.1039/D1MD00120E]

Source

Source(1):

• Scientific Literature