ID: ALA3088225

Max Phase: Preclinical

Molecular Formula: C19H16BrN5O3

Molecular Weight: 442.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccccc1)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C19H16BrN5O3/c1-13-21-11-18(25(27)28)24(13)12-17(14-7-9-16(20)10-8-14)22-23-19(26)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,23,26)/b22-17-

Standard InChI Key:  DKGNBDAVBAFVQB-XLNRJJMWSA-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: 442.27

Molecular Weight (Monoisotopic): 441.0437

AlogP: 3.70

#Rotatable Bonds: 6

Polar Surface Area: 102.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.60

CX Basic pKa: 3.23

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.36

Np Likeness Score: -1.71

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