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

ID: ALA3666055

Chembl Id: CHEMBL3666055

PubChem CID: 135887083

Max Phase: Preclinical

Molecular Formula: C20H20N6O2

Molecular Weight: 376.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1noc(-c2cc3cc(-c4nc(C(=O)N5CCCC5)[nH]c4C)ccc3[nH]2)n1

Standard InChI:  InChI=1S/C20H20N6O2/c1-11-17(24-18(21-11)20(27)26-7-3-4-8-26)13-5-6-15-14(9-13)10-16(23-15)19-22-12(2)25-28-19/h5-6,9-10,23H,3-4,7-8H2,1-2H3,(H,21,24)

Standard InChI Key:  LIUUUJALAZXKJS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3666055

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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: 376.42

Molecular Weight (Monoisotopic): 376.1648

AlogP: 3.46

#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: 2.41

CX LogD: 2.41

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -1.49

References

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

Source

Source(1):

• BindingDB Database