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

ID: ALA3731488

Chembl Id: CHEMBL3731488

PubChem CID: 66779363

Max Phase: Preclinical

Molecular Formula: C18H14FN5O2S

Molecular Weight: 383.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(-c2cc(-c3ccc(C(=O)Nc4ccccc4F)s3)n(C)n2)no1

Standard InChI:  InChI=1S/C18H14FN5O2S/c1-10-20-17(23-26-10)13-9-14(24(2)22-13)15-7-8-16(27-15)18(25)21-12-6-4-3-5-11(12)19/h3-9H,1-2H3,(H,21,25)

Standard InChI Key:  XUVJIRAOAVAXRJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3731488

   N-(2-fluorophenyl)-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: 383.41

Molecular Weight (Monoisotopic): 383.0852

AlogP: 3.90

#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: 13.47

CX Basic pKa: ┄

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: -2.39

References

1.  (2012)  Compounds that modulate intracellular calcium, 

Source

Source(1):

• Patent Bioactivity Data