ID: ALA2418393

Max Phase: Preclinical

Molecular Formula: C12H13N3O2

Molecular Weight: 231.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1cc(C(=O)NN)c(=O)c2ccccc21

Standard InChI:  InChI=1S/C12H13N3O2/c1-2-15-7-9(12(17)14-13)11(16)8-5-3-4-6-10(8)15/h3-7H,2,13H2,1H3,(H,14,17)

Standard InChI Key:  ADDJFWHNHDPMFH-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: 231.25

Molecular Weight (Monoisotopic): 231.1008

AlogP: 0.62

#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: 12.32

CX Basic pKa: 2.52

CX LogP: 0.63

CX LogD: 0.63

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.45

Np Likeness Score: -1.41

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