US8785489, 2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[5-methyl-2-(piperidin-1-ylcarbonyl)-1H-imidazol-4-yl]-1H-indole

ID: ALA3666048

Chembl Id: CHEMBL3666048

PubChem CID: 135887094

Max Phase: Preclinical

Molecular Formula: C21H22N6O2

Molecular Weight: 390.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1noc(-c2cc3cc(-c4nc(C(=O)N5CCCCC5)[nH]c4C)ccc3[nH]2)n1

Standard InChI:  InChI=1S/C21H22N6O2/c1-12-18(25-19(22-12)21(28)27-8-4-3-5-9-27)14-6-7-16-15(10-14)11-17(24-16)20-23-13(2)26-29-20/h6-7,10-11,24H,3-5,8-9H2,1-2H3,(H,22,25)

Standard InChI Key:  FRFQQYBENGJVBT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3666048

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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: 390.45

Molecular Weight (Monoisotopic): 390.1804

AlogP: 3.85

#Rotatable Bonds: 3

Polar Surface Area: 103.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.40

CX Basic pKa: 2.77

CX LogP: 2.84

CX LogD: 2.83

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -1.45

References

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

Source

Source(1):

• BindingDB Database