ID: ALA2425529

Max Phase: Preclinical

Molecular Formula: C17H12N4O2

Molecular Weight: 304.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1c(-c2ccccc2)cc(-c2ccc[nH]2)c([N+](=O)[O-])c1N

Standard InChI:  InChI=1S/C17H12N4O2/c18-10-14-12(11-5-2-1-3-6-11)9-13(15-7-4-8-20-15)17(16(14)19)21(22)23/h1-9,20H,19H2

Standard InChI Key:  OQLOROQGWGGZMY-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: 304.31

Molecular Weight (Monoisotopic): 304.0960

AlogP: 3.71

#Rotatable Bonds: 3

Polar Surface Area: 108.74

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.69

CX Basic pKa:

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.44

Np Likeness Score: -0.93

References

1. Babu GN, Ayalew HM, Jain S.  (2013)  DABCO-promoted one-pot synthesis of heteroaryl-substituted benzenes and their biological evaluation,  [10.1007/s00044-013-0857-0]

Source

Source(1):

• Scientific Literature