1-Ethyl-7-methyl-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylicacid(2-fluoro-benzylidene)-hydrazide

ID: ALA2228722

Chembl Id: CHEMBL2228722

PubChem CID: 45277808

Max Phase: Preclinical

Molecular Formula: C19H17FN4O2

Molecular Weight: 352.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1cc(C(=O)N/N=C/c2ccccc2F)c(=O)c2ccc(C)nc21

Standard InChI:  InChI=1S/C19H17FN4O2/c1-3-24-11-15(17(25)14-9-8-12(2)22-18(14)24)19(26)23-21-10-13-6-4-5-7-16(13)20/h4-11H,3H2,1-2H3,(H,23,26)/b21-10+

Standard InChI Key:  NUVKNZJEMIBHCX-UFFVCSGVSA-N

Alternative Forms

1. Parent:

   

   ALA2228722

   1-ethyl-N-[(E)-(2-fluorophenyl)methylideneamino]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide

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

Calculated Properties

Molecular Weight: 352.37

Molecular Weight (Monoisotopic): 352.1336

AlogP: 2.63

#Rotatable Bonds: 4

Polar Surface Area: 76.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.70

CX Basic pKa: 4.72

CX LogP: 2.71

CX LogD: 2.71

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.58

Np Likeness Score: -2.04

References

1. Aggarwal N, Kumar R, Srivastva C, Dureja P, Khurana JM..  (2010)  Synthesis of nalidixic acid based hydrazones as novel pesticides.,  58  (5): [PMID:20131903] [10.1021/jf904144e]

Source

Source(1):

• Scientific Literature