SID14737190

ID: ALA1313954

Chembl Id: CHEMBL1313954

PubChem CID: 9550955

Max Phase: Preclinical

Molecular Formula: C16H13N3O2

Molecular Weight: 279.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(NC(=O)c2cnn3ccccc23)cc1

Standard InChI:  InChI=1S/C16H13N3O2/c1-11(20)12-5-7-13(8-6-12)18-16(21)14-10-17-19-9-3-2-4-15(14)19/h2-10H,1H3,(H,18,21)

Standard InChI Key:  CDJFNGFYMWYIPZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1313954

   N-(4-acetylphenyl)-3-pyrazolo[1,5-a]pyridinecarboxamide

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: 279.30

Molecular Weight (Monoisotopic): 279.1008

AlogP: 2.79

#Rotatable Bonds: 3

Polar Surface Area: 63.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.89

CX LogP: 2.15

CX LogD: 2.15

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.75

Np Likeness Score: -1.88

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays