ID: ALA3297943

Max Phase: Preclinical

Molecular Formula: C15H14N4O

Molecular Weight: 266.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn(-c2c(C=O)c(C)nn2-c2ccccc2)cn1

Standard InChI:  InChI=1S/C15H14N4O/c1-11-8-18(10-16-11)15-14(9-20)12(2)17-19(15)13-6-4-3-5-7-13/h3-10H,1-2H3

Standard InChI Key:  SMOQQTVNXWPDCY-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: 266.30

Molecular Weight (Monoisotopic): 266.1168

AlogP: 2.49

#Rotatable Bonds: 3

Polar Surface Area: 52.71

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.71

CX LogP: 1.89

CX LogD: 1.88

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: -1.45

References

1. Kalaria PN, Satasia SP, Avalani JR, Raval DK..  (2014)  Ultrasound-assisted one-pot four-component synthesis of novel 2-amino-3-cyanopyridine derivatives bearing 5-imidazopyrazole scaffold and their biological broadcast.,  83  [PMID:25010936] [10.1016/j.ejmech.2014.06.071]

Source

Source(1):

• Scientific Literature