ID: ALA2335085

Max Phase: Preclinical

Molecular Formula: C19H14N4

Molecular Weight: 298.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn(-c2ccccc2)c2nc3c(nc12)Cc1ccccc1-3

Standard InChI:  InChI=1S/C19H14N4/c1-12-17-19(23(22-12)14-8-3-2-4-9-14)21-18-15-10-6-5-7-13(15)11-16(18)20-17/h2-10H,11H2,1H3

Standard InChI Key:  VHJXQYVONIWBFO-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: 298.35

Molecular Weight (Monoisotopic): 298.1218

AlogP: 3.70

#Rotatable Bonds: 1

Polar Surface Area: 43.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.10

CX Basic pKa: 0.86

CX LogP: 3.55

CX LogD: 3.08

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.47

Np Likeness Score: -1.17

References

1. El-Emary T, El-Kashef H..  (2013)  First synthesis and biological evaluation of indeno[2,1-e]pyrazolo[3,4-b]pyrazin-5-one and related derivatives.,  62  [PMID:23416189] [10.1016/j.ejmech.2013.01.025]

Source

Source(1):

• Scientific Literature