ID: ALA2418394

Max Phase: Preclinical

Molecular Formula: C12H12FN3O2

Molecular Weight: 249.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1cc(C(=O)NN)c(=O)c2cc(F)ccc21

Standard InChI:  InChI=1S/C12H12FN3O2/c1-2-16-6-9(12(18)15-14)11(17)8-5-7(13)3-4-10(8)16/h3-6H,2,14H2,1H3,(H,15,18)

Standard InChI Key:  BQJYEHOKVKARSW-UHFFFAOYSA-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: 249.25

Molecular Weight (Monoisotopic): 249.0914

AlogP: 0.76

#Rotatable Bonds: 2

Polar Surface Area: 77.12

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.81

CX Basic pKa: 2.52

CX LogP: 0.77

CX LogD: 0.77

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.47

Np Likeness Score: -1.88

References

1. Srivastava N, Kumar A..  (2013)  Synthesis and study of 1-ethyl-3-carbohydrazide and 3-[1-oxo-2-hydrazino-3-{p-toluenesulfon}]quinolone derivatives against bacterial infections.,  67  [PMID:23933534] [10.1016/j.ejmech.2013.06.056]

2. Gao F, Wang P, Yang H, Miao Q, Ma L, Lu G..  (2018)  Recent developments of quinolone-based derivatives and their activities against Escherichia coli.,  157  [PMID:30193220] [10.1016/j.ejmech.2018.08.095]

Source

Source(1):

• Scientific Literature