ID: ALA1203586

Max Phase: Preclinical

Molecular Formula: C23H24ClF2N3O4

Molecular Weight: 425.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O.O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCN4CCC3CC4)c(F)cc2c1=O

Standard InChI:  InChI=1S/C23H21F2N3O3.ClH.H2O/c24-14-1-3-15(4-2-14)28-13-18(23(30)31)22(29)17-11-19(25)21(12-20(17)28)27-10-9-26-7-5-16(27)6-8-26;;/h1-4,11-13,16H,5-10H2,(H,30,31);1H;1H2

Standard InChI Key:  UZLAQQCANIVFID-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: 425.44

Molecular Weight (Monoisotopic): 425.1551

AlogP: 3.25

#Rotatable Bonds: 3

Polar Surface Area: 65.78

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.49

CX Basic pKa: 7.25

CX LogP: 1.50

CX LogD: 1.26

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.70

Np Likeness Score: -0.84

References

1. McGuirk PR, Jefson MR, Mann DD, Elliott NC, Chang P, Cisek EP, Cornell CP, Gootz TD, Haskell SL, Hindahl MS..  (1992)  Synthesis and structure-activity relationships of 7-diazabicycloalkylquinolones, including danofloxacin, a new quinolone antibacterial agent for veterinary medicine.,  35  (4): [PMID:1311762] [10.1021/jm00082a001]

Source

Source(1):

• Scientific Literature