(2-chlorophenyl)-N-{5-[1-methyl-3-(5-methyl(1,2,4,-oxadiazol-3-yl))pyrazol-5-yl](1,3-thiazol-2-yl)}carboxamide

ID: ALA3728218

Chembl Id: CHEMBL3728218

PubChem CID: 56848402

Max Phase: Preclinical

Molecular Formula: C17H13ClN6O2S

Molecular Weight: 400.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(-c2cc(-c3cnc(NC(=O)c4ccccc4Cl)s3)n(C)n2)no1

Standard InChI:  InChI=1S/C17H13ClN6O2S/c1-9-20-15(23-26-9)12-7-13(24(2)22-12)14-8-19-17(27-14)21-16(25)10-5-3-4-6-11(10)18/h3-8H,1-2H3,(H,19,21,25)

Standard InChI Key:  VWHRXGKFGZESHL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3728218

   2-chloro-N-[5-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrazol-3-yl]-1,3-thiazol-2-yl]benzamide

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: 400.85

Molecular Weight (Monoisotopic): 400.0509

AlogP: 3.81

#Rotatable Bonds: 4

Polar Surface Area: 98.73

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.14

CX Basic pKa: ┄

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -2.51

References

1.  (2012)  Compounds that modulate intracellular calcium, 

Source

Source(1):

• Patent Bioactivity Data