ID: ALA4280333

Max Phase: Preclinical

Molecular Formula: C11H11N3O2

Molecular Weight: 217.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(=O)n(C(=O)c2ccc(N)cc2)[nH]1

Standard InChI:  InChI=1S/C11H11N3O2/c1-7-6-10(15)14(13-7)11(16)8-2-4-9(12)5-3-8/h2-6,13H,12H2,1H3

Standard InChI Key:  LKCGDUPROIAFBC-UHFFFAOYSA-N

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

Properties

Molecular Weight: 217.23

Molecular Weight (Monoisotopic): 217.0851

AlogP: 0.76

#Rotatable Bonds: 1

Polar Surface Area: 80.88

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.28

CX Basic pKa: 3.01

CX LogP: 0.41

CX LogD: -0.77

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.69

Np Likeness Score: -0.65

References

1. Channar PA, Afzal S, Ejaz SA, Saeed A, Larik FA, Mahesar PA, Lecka J, Sévigny J, Erben MF, Iqbal J..  (2018)  Exploration of carboxy pyrazole derivatives: Synthesis, alkaline phosphatase, nucleotide pyrophosphatase/phosphodiesterase and nucleoside triphosphate diphosphohydrolase inhibition studies with potential anticancer profile.,  156  [PMID:30015078] [10.1016/j.ejmech.2018.07.002]

Source

Source(1):

• Scientific Literature