US8785489, 1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-N-(1,3-thiazol-4-ylmethyl)-1H-pyrazole-3-carboxamide

ID: ALA3666052

Chembl Id: CHEMBL3666052

PubChem CID: 136341036

Max Phase: Preclinical

Molecular Formula: C20H17N7O2S

Molecular Weight: 419.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1noc(-c2cc3cc(-c4cc(C(=O)NCc5cscn5)nn4C)ccc3[nH]2)n1

Standard InChI:  InChI=1S/C20H17N7O2S/c1-11-23-20(29-26-11)17-6-13-5-12(3-4-15(13)24-17)18-7-16(25-27(18)2)19(28)21-8-14-9-30-10-22-14/h3-7,9-10,24H,8H2,1-2H3,(H,21,28)

Standard InChI Key:  XAECBTMCGNIQFG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3666052

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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: 419.47

Molecular Weight (Monoisotopic): 419.1164

AlogP: 3.31

#Rotatable Bonds: 5

Polar Surface Area: 114.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.68

CX Basic pKa: 2.18

CX LogP: 2.07

CX LogD: 2.07

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -2.39

References

1.  (2014)  Heteroaryl substituted indole compounds useful as MMP-13 inhibitors, 

Source

Source(1):

• BindingDB Database