ID: ALA4283786

Max Phase: Preclinical

Molecular Formula: C19H19N3O2

Molecular Weight: 321.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(Oc2c(C)nn(C(=O)c3ccc(N)cc3)c2C)cc1

Standard InChI:  InChI=1S/C19H19N3O2/c1-12-4-10-17(11-5-12)24-18-13(2)21-22(14(18)3)19(23)15-6-8-16(20)9-7-15/h4-11H,20H2,1-3H3

Standard InChI Key:  LYKACYGNLIPXJZ-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: 321.38

Molecular Weight (Monoisotopic): 321.1477

AlogP: 3.87

#Rotatable Bonds: 3

Polar Surface Area: 70.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.50

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -0.99

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