N-(2,6-difluorophenyl){5-[1-methyl-3-(5-methyl(1,2,4-oxadiazol-3-yl))pyrazol-5-yl](2-thienyl)}carboxamide

ID: ALA3727611

Chembl Id: CHEMBL3727611

PubChem CID: 66779429

Max Phase: Preclinical

Molecular Formula: C18H13F2N5O2S

Molecular Weight: 401.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(-c2cc(-c3ccc(C(=O)Nc4c(F)cccc4F)s3)n(C)n2)no1

Standard InChI:  InChI=1S/C18H13F2N5O2S/c1-9-21-17(24-27-9)12-8-13(25(2)23-12)14-6-7-15(28-14)18(26)22-16-10(19)4-3-5-11(16)20/h3-8H,1-2H3,(H,22,26)

Standard InChI Key:  JEUFZNLGKWYQKO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3727611

   N-(2,6-difluorophenyl)-5-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrazol-3-yl]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: 401.40

Molecular Weight (Monoisotopic): 401.0758

AlogP: 4.04

#Rotatable Bonds: 4

Polar Surface Area: 85.84

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.60

CX Basic pKa: ┄

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -2.18

References

1.  (2012)  Compounds that modulate intracellular calcium, 

Source

Source(1):

• Patent Bioactivity Data