[5-(2,5-dimethyl(2H-indazol-6-yl)(2-thienyl)]-N-(2-fluorophenyl)carboxamide

ID: ALA3733355

Chembl Id: CHEMBL3733355

PubChem CID: 68062150

Max Phase: Preclinical

Molecular Formula: C20H16FN3OS

Molecular Weight: 365.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2cn(C)nc2cc1-c1ccc(C(=O)Nc2ccccc2F)s1

Standard InChI:  InChI=1S/C20H16FN3OS/c1-12-9-13-11-24(2)23-17(13)10-14(12)18-7-8-19(26-18)20(25)22-16-6-4-3-5-15(16)21/h3-11H,1-2H3,(H,22,25)

Standard InChI Key:  WLQSDYBZGDXMQL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3733355

   5-(2,5-dimethylindazol-6-yl)-N-(2-fluorophenyl)thiophene-2-carboxamide

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: 365.43

Molecular Weight (Monoisotopic): 365.0998

AlogP: 5.00

#Rotatable Bonds: 3

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.60

CX Basic pKa: 1.36

CX LogP: 5.08

CX LogD: 5.08

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -1.71

References

1.  (2012)  Compounds that modulate intracellular calcium, 

Source

Source(1):

• Patent Bioactivity Data