ID: ALA3088219

Max Phase: Preclinical

Molecular Formula: C19H17BrN6O3

Molecular Weight: 457.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccc(N)cc1)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C19H17BrN6O3/c1-12-22-10-18(26(28)29)25(12)11-17(13-2-6-15(20)7-3-13)23-24-19(27)14-4-8-16(21)9-5-14/h2-10H,11,21H2,1H3,(H,24,27)/b23-17-

Standard InChI Key:  AFUSGRPTOLBVBL-QJOMJCCJSA-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: 457.29

Molecular Weight (Monoisotopic): 456.0546

AlogP: 3.28

#Rotatable Bonds: 6

Polar Surface Area: 128.44

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.78

CX Basic pKa: 3.43

CX LogP: 2.68

CX LogD: 2.68

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.25

Np Likeness Score: -1.60

References

1. Makawana JA, Sun J, Zhu HL..  (2013)  Schiff's base derivatives bearing nitroimidazole moiety: new class of antibacterial, anticancer agents and potential EGFR tyrosine kinase inhibitors.,  23  (23): [PMID:24144854] [10.1016/j.bmcl.2013.09.086]

Source

Source(1):

• Scientific Literature