ID: ALA2272739

Max Phase: Preclinical

Molecular Formula: C15H10FNO3

Molecular Weight: 271.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C15H10FNO3/c16-13-7-4-11(5-8-13)6-9-15(18)12-2-1-3-14(10-12)17(19)20/h1-10H/b9-6+

Standard InChI Key:  NANZDXIFHBIVTM-RMKNXTFCSA-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: 271.25

Molecular Weight (Monoisotopic): 271.0645

AlogP: 3.63

#Rotatable Bonds: 4

Polar Surface Area: 60.21

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.37

Np Likeness Score: -1.18

References

1. Shakil NA, Singh MK, Sathiyendiran M, Kumar J, Padaria JC..  (2013)  Microwave synthesis, characterization and bio-efficacy evaluation of novel chalcone based 6-carbethoxy-2-cyclohexen-1-one and 2H-indazol-3-ol derivatives.,  59  [PMID:23229055] [10.1016/j.ejmech.2012.10.038]

Source

Source(1):

• Scientific Literature