ID: ALA3792596

Max Phase: Preclinical

Molecular Formula: C11H10N4O

Molecular Weight: 214.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccccc1/C=N/Nc1ncccn1

Standard InChI:  InChI=1S/C11H10N4O/c16-10-5-2-1-4-9(10)8-14-15-11-12-6-3-7-13-11/h1-8,16H,(H,12,13,15)/b14-8+

Standard InChI Key:  QESFCHXZYPIKAT-RIYZIHGNSA-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: 214.23

Molecular Weight (Monoisotopic): 214.0855

AlogP: 1.63

#Rotatable Bonds: 3

Polar Surface Area: 70.40

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.76

CX Basic pKa: 3.35

CX LogP: 2.25

CX LogD: 2.23

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.60

Np Likeness Score: -1.33

References

1. Wu X, Fang Z, Yang B, Zhong L, Yang Q, Zhang C, Huang S, Xiang R, Suzuki T, Li LL, Yang SY..  (2016)  Discovery of KDM5A inhibitors: Homology modeling, virtual screening and structure-activity relationship analysis.,  26  (9): [PMID:27020306] [10.1016/j.bmcl.2016.03.048]

2. Coimbra ES, Nora de Souza MV, Terror MS, Pinheiro AC, da Trindade Granato J..  (2019)  Synthesis, biological activity, and mechanism of action of new 2-pyrimidinyl hydrazone and N-acylhydrazone derivatives, a potent and new classes of antileishmanial agents.,  184  [PMID:31605866] [10.1016/j.ejmech.2019.111742]

Source

Source(1):

• Scientific Literature