ID: ALA160402

Max Phase: Preclinical

Molecular Formula: C22H17ClF3N3O3

Molecular Weight: 463.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c2c1Cl

Standard InChI:  InChI=1S/C22H17ClF3N3O3/c1-27-7-12-5-11(27)8-28(12)20-16(26)6-13-19(18(20)23)29(9-14(21(13)30)22(31)32)17-3-2-10(24)4-15(17)25/h2-4,6,9,11-12H,5,7-8H2,1H3,(H,31,32)/t11-,12-/m0/s1

Standard InChI Key:  HNRPVCVMSUWGFO-RYUDHWBXSA-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: 463.84

Molecular Weight (Monoisotopic): 463.0911

AlogP: 3.65

#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: 5.12

CX Basic pKa: 5.96

CX LogP: 2.99

CX LogD: 1.90

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.64

Np Likeness Score: -0.52

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