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

ID: ALA5278343

Chembl Id: CHEMBL5278343

Max Phase: Preclinical

Molecular Formula: C101H165BrN34O20

Molecular Weight: 2255.55

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](CCCCNC(=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/C101H165BrN34O20/c1-5-6-29-68(89(148)133-101(2,3)96(156)132-74(95(154)155)52-61-37-39-62(102)40-38-61)126-90(149)76-35-22-49-135(76)80(139)56-120-82(141)65(30-14-17-44-104)122-87(146)73(54-63-55-115-58-121-63)130-88(147)75(57-137)131-92(151)78(53-60-26-11-8-12-27-60)134(4)93(152)70(31-15-18-45-116-97(107)108)128-91(150)77-36-23-50-136(77)94(153)71(34-21-48-119-100(113)114)127-85(144)69(41-42-79(106)138)125-84(143)66(32-19-46-117-98(109)110)123-83(142)67(33-20-47-118-99(111)112)124-86(145)72(51-59-24-9-7-10-25-59)129-81(140)64(105)28-13-16-43-103/h7,9-10,24-25,37-40,55,58,60,64-78,137H,5-6,8,11-23,26-36,41-54,56-57,103-105H2,1-4H3,(H2,106,138)(H,115,121)(H,120,141)(H,122,146)(H,123,142)(H,124,145)(H,125,143)(H,126,149)(H,127,144)(H,128,150)(H,129,140)(H,130,147)(H,131,151)(H,132,156)(H,133,148)(H,154,155)(H4,107,108,116)(H4,109,110,117)(H4,111,112,118)(H4,113,114,119)/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-/m0/s1

Standard InChI Key:  UCOPYJNNRRTWAS-RGDWKZLVSA-N

Alternative Forms

1. Parent:

   

   ALA5278343

   ---

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: 2255.55

Molecular Weight (Monoisotopic): 2253.2123

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