(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)-7-((S)-1-((S)-5-guanidino-2-((S)-5-oxopyrrolidine-2-carboxamido)pentanoyl)pyrrolidine-2-carboxamido)-13-(hydroxymethyl)-1-imino-8,11,14,17,20-pentaoxo-2,9,12,15,18,21-hexaazatricosane)pyrrolidine-2-carboxamido)hexanamido)-2-methylpropanamido)-3-(4-bromophenyl)propanoic acid

ID: ALA5282440

Chembl Id: CHEMBL5282440

Max Phase: Preclinical

Molecular Formula: C73H115BrN22O16

Molecular Weight: 1636.77

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)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O

Standard InChI:  InChI=1S/C73H115BrN22O16/c1-4-5-18-48(65(106)94-73(2,3)70(112)93-53(69(110)111)36-43-24-26-44(74)27-25-43)88-66(107)55-22-14-33-95(55)58(99)39-83-59(100)46(19-9-11-30-75)86-63(104)52(37-45-38-80-41-84-45)91-64(105)54(40-97)92-62(103)51(35-42-16-7-6-8-17-42)90-60(101)47(20-10-12-31-81-71(76)77)87-67(108)56-23-15-34-96(56)68(109)50(21-13-32-82-72(78)79)89-61(102)49-28-29-57(98)85-49/h24-27,38,41-42,46-56,97H,4-23,28-37,39-40,75H2,1-3H3,(H,80,84)(H,83,100)(H,85,98)(H,86,104)(H,87,108)(H,88,107)(H,89,102)(H,90,101)(H,91,105)(H,92,103)(H,93,112)(H,94,106)(H,110,111)(H4,76,77,81)(H4,78,79,82)/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1

Standard InChI Key:  USCABJRKNKEWAR-HXZHMABRSA-N

Alternative Forms

1. Parent:

   

   ALA5282440

   ---

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: 1636.77

Molecular Weight (Monoisotopic): 1634.8045

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