(S)-2-(2-((S)-2-((S)-1-((7S,10S,13S,16S,19S)-16-((1H-imidazol-4-yl)methyl)-1-amino-19-(4-aminobutyl)-7-((S)-1-((S)-5-guanidino-2-((S)-5-oxopyrrolidine-2-carboxamido)pentanoyl)pyrrolidine-2-carboxamido)-13-(hydroxymethyl)-1-imino-10-isobutyl-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: ALA5265964

Chembl Id: CHEMBL5265964

Max Phase: Preclinical

Molecular Formula: C70H111BrN22O16

Molecular Weight: 1596.70

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](CC(C)C)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/C70H111BrN22O16/c1-6-7-15-45(62(103)91-70(4,5)67(109)90-50(66(107)108)33-40-21-23-41(71)24-22-40)85-63(104)52-19-13-30-92(52)55(96)36-80-56(97)43(16-8-10-27-72)83-60(101)49(34-42-35-77-38-81-42)88-61(102)51(37-94)89-59(100)48(32-39(2)3)87-57(98)44(17-9-11-28-78-68(73)74)84-64(105)53-20-14-31-93(53)65(106)47(18-12-29-79-69(75)76)86-58(99)46-25-26-54(95)82-46/h21-24,35,38-39,43-53,94H,6-20,25-34,36-37,72H2,1-5H3,(H,77,81)(H,80,97)(H,82,95)(H,83,101)(H,84,105)(H,85,104)(H,86,99)(H,87,98)(H,88,102)(H,89,100)(H,90,109)(H,91,103)(H,107,108)(H4,73,74,78)(H4,75,76,79)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1

Standard InChI Key:  SVRBCKBQBDDLAN-ZOOWYRFPSA-N

Alternative Forms

1. Parent:

   

   ALA5265964

   ---

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: 1596.70

Molecular Weight (Monoisotopic): 1594.7732

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