ID: ALA482457

Max Phase: Preclinical

Molecular Formula: C19H15FN4O2

Molecular Weight: 350.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)c1cn2c(-c3ccccc3)nc3c(NC)c(F)cc(c1=O)c32

Standard InChI:  InChI=1S/C19H15FN4O2/c1-21-14-13(20)8-11-16-15(14)23-18(10-6-4-3-5-7-10)24(16)9-12(17(11)25)19(26)22-2/h3-9,21H,1-2H3,(H,22,26)

Standard InChI Key:  HTKOBRXZRGYRAU-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: 350.35

Molecular Weight (Monoisotopic): 350.1179

AlogP: 2.49

#Rotatable Bonds: 3

Polar Surface Area: 75.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.73

CX Basic pKa: 2.10

CX LogP: 1.98

CX LogD: 1.98

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -1.01

References

1. Reddy GV, Kanth SR, Maitraie D, Narsaiah B, Rao PS, Kishore KH, Murthy US, Ravi B, Kumar BA, Parthasarathy T..  (2009)  Design, synthesis, structure-activity relationship and antibacterial activity series of novel imidazo fused quinolone carboxamides.,  44  (4): [PMID:18775585] [10.1016/j.ejmech.2008.07.024]

Source

Source(1):

• Scientific Literature