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

ID: ALA3666059

Chembl Id: CHEMBL3666059

PubChem CID: 135887173

Max Phase: Preclinical

Molecular Formula: C21H20N8O2

Molecular Weight: 416.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1noc(-c2cc3cc(-c4cc(C(=O)NCc5ccn(C)n5)nn4C)ccc3[nH]2)n1

Standard InChI:  InChI=1S/C21H20N8O2/c1-12-23-21(31-27-12)18-9-14-8-13(4-5-16(14)24-18)19-10-17(26-29(19)3)20(30)22-11-15-6-7-28(2)25-15/h4-10,24H,11H2,1-3H3,(H,22,30)

Standard InChI Key:  JRJABBAFCSKHSX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3666059

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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: 416.45

Molecular Weight (Monoisotopic): 416.1709

AlogP: 2.59

#Rotatable Bonds: 5

Polar Surface Area: 119.45

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.68

CX Basic pKa: 1.69

CX LogP: 1.86

CX LogD: 1.86

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -2.18

References

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

Source

Source(1):

• BindingDB Database