ID: ALA3088222

Max Phase: Preclinical

Molecular Formula: C19H16BrN5O4

Molecular Weight: 458.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccccc1O)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C19H16BrN5O4/c1-12-21-10-18(25(28)29)24(12)11-16(13-6-8-14(20)9-7-13)22-23-19(27)15-4-2-3-5-17(15)26/h2-10,26H,11H2,1H3,(H,23,27)/b22-16-

Standard InChI Key:  REGSBTZPYLTYEF-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: 458.27

Molecular Weight (Monoisotopic): 457.0386

AlogP: 3.40

#Rotatable Bonds: 6

Polar Surface Area: 122.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.03

CX Basic pKa: 3.23

CX LogP: 3.86

CX LogD: 3.76

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.33

Np Likeness Score: -1.56

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