sodium (R)-2-((R)-2-((S)-2-((2R,6S)-2,6-dimethylpiperidine-1-carboxamido)-4,4-dimethylpentanamido)-3-(1-(methoxycarbonyl)-1H-indol-2-yl)propanamido)hexanoate

ID: ALA4075238

Chembl Id: CHEMBL4075238

PubChem CID: 137651120

Max Phase: Preclinical

Molecular Formula: C34H50N5NaO7

Molecular Weight: 641.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC[C@@H](NC(=O)[C@@H](Cc1cc2ccccc2n1C(=O)OC)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)[O-].[Na+]

Standard InChI:  InChI=1S/C34H51N5O7.Na/c1-8-9-16-25(31(42)43)35-29(40)26(19-24-18-23-15-10-11-17-28(23)39(24)33(45)46-7)36-30(41)27(20-34(4,5)6)37-32(44)38-21(2)13-12-14-22(38)3;/h10-11,15,17-18,21-22,25-27H,8-9,12-14,16,19-20H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43);/q;+1/p-1/t21-,22+,25-,26-,27+;/m1./s1

Standard InChI Key:  VZGFFFZTTFIUMI-FUKQNADPSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 641.81

Molecular Weight (Monoisotopic): 641.3788

AlogP: 4.82

#Rotatable Bonds: 12

Polar Surface Area: 159.07

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.61

CX Basic pKa: ┄

CX LogP: 4.32

CX LogD: 0.98

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.26

Np Likeness Score: -0.19

References

1. Khadtare N, Stephani R, Korlipara V..  (2017)  Design, synthesis and evaluation of 1,3,6-trisubstituted-4-oxo-1,4-dihydroquinoline-2-carboxylic acid derivatives as ETA receptor selective antagonists using FRET assay.,  27  (11): [PMID:28462837] [10.1016/j.bmcl.2017.04.049]

Source

Source(1):

• Scientific Literature