ID: ALA156705

Max Phase: Preclinical

Molecular Formula: C20H21F2N3O3

Molecular Weight: 389.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1[C@@H]2CC[C@H]1CN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1F)C2

Standard InChI:  InChI=1S/C20H21F2N3O3/c1-23-11-4-5-12(23)8-24(7-11)18-15(21)6-13-17(16(18)22)25(10-2-3-10)9-14(19(13)26)20(27)28/h6,9-12H,2-5,7-8H2,1H3,(H,27,28)/t11-,12+

Standard InChI Key:  KXZOFYFZUVMFSQ-TXEJJXNPSA-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: 389.40

Molecular Weight (Monoisotopic): 389.1551

AlogP: 2.60

#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: 5.40

CX Basic pKa: 6.46

CX LogP: 1.41

CX LogD: 0.63

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.87

Np Likeness Score: -0.36

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