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

ID: ALA4568795

Chembl Id: CHEMBL4568795

PubChem CID: 155560343

Max Phase: Preclinical

Molecular Formula: C34H50N5NaO7

Molecular Weight: 641.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC[C@H](NC(=O)[C@@H](Cc1cn(C(=O)OC)c2ccccc12)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(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3;/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43);/q;+1/p-1/t21-,22+,25-,26+,27+;/m0./s1

Standard InChI Key:  QCVIFBRTTLMEOV-YPKROFLLSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

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: 3.79

CX Basic pKa: ┄

CX LogP: 4.62

CX LogD: 1.36

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.26

Np Likeness Score: -0.21

References

1. Aubert JD, Juillerat-Jeanneret L..  (2016)  Endothelin-Receptor Antagonists beyond Pulmonary Arterial Hypertension: Cancer and Fibrosis.,  59  (18): [PMID:27266371] [10.1021/acs.jmedchem.5b01781]

Source

Source(1):

• Scientific Literature