ID: ALA2335087

Max Phase: Preclinical

Molecular Formula: C19H12N4O

Molecular Weight: 312.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn(-c2ccccc2)c2nc3c(nc12)C(=O)c1ccccc1-3

Standard InChI:  InChI=1S/C19H12N4O/c1-11-15-19(23(22-11)12-7-3-2-4-8-12)21-16-13-9-5-6-10-14(13)18(24)17(16)20-15/h2-10H,1H3

Standard InChI Key:  PFFVPAPADSTAAR-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: 312.33

Molecular Weight (Monoisotopic): 312.1011

AlogP: 3.34

#Rotatable Bonds: 1

Polar Surface Area: 60.67

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: 0.86

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.48

Np Likeness Score: -0.92

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