ID: ALA3088218

Max Phase: Preclinical

Molecular Formula: C18H15BrN6O3

Molecular Weight: 443.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccncc1)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C18H15BrN6O3/c1-12-21-10-17(25(27)28)24(12)11-16(13-2-4-15(19)5-3-13)22-23-18(26)14-6-8-20-9-7-14/h2-10H,11H2,1H3,(H,23,26)/b22-16-

Standard InChI Key:  KHNKXWKPVCUSKW-JWGURIENSA-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: 443.26

Molecular Weight (Monoisotopic): 442.0389

AlogP: 3.09

#Rotatable Bonds: 6

Polar Surface Area: 115.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.85

CX Basic pKa: 3.45

CX LogP: 2.29

CX LogD: 2.29

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.36

Np Likeness Score: -1.81

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