ID: ALA3213195

Max Phase: Preclinical

Molecular Formula: C14H13BrN4O2

Molecular Weight: 349.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccc[nH]1

Standard InChI:  InChI=1S/C14H13BrN4O2/c15-11-4-1-3-10(7-11)14(21)17-9-13(20)19-18-8-12-5-2-6-16-12/h1-8,16H,9H2,(H,17,21)(H,19,20)/b18-8+

Standard InChI Key:  CGPRFPCELPZFJA-QGMBQPNBSA-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: 349.19

Molecular Weight (Monoisotopic): 348.0222

AlogP: 1.66

#Rotatable Bonds: 5

Polar Surface Area: 86.35

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.66

CX Basic pKa: 0.97

CX LogP: 1.63

CX LogD: 1.63

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.57

Np Likeness Score: -1.91

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays