ID: ALA1631368

Max Phase: Preclinical

Molecular Formula: C22H20F3N3O3

Molecular Weight: 431.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccccc4F)CC3)c(F)c21

Standard InChI:  InChI=1S/C22H20F3N3O3/c1-2-26-12-14(22(30)31)21(29)13-11-16(24)20(18(25)19(13)26)28-9-7-27(8-10-28)17-6-4-3-5-15(17)23/h3-6,11-12H,2,7-10H2,1H3,(H,30,31)

Standard InChI Key:  NJWAKSFOQXKAGV-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: 431.41

Molecular Weight (Monoisotopic): 431.1457

AlogP: 3.46

#Rotatable Bonds: 4

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: 5.76

CX Basic pKa:

CX LogP: 4.00

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.69

Np Likeness Score: -0.97

References

1. Srinivasan S, Beema Shafreen RM, Nithyanand P, Manisankar P, Pandian SK..  (2010)  Synthesis and in vitro antimicrobial evaluation of novel fluoroquinolone derivatives.,  45  (12): [PMID:20933306] [10.1016/j.ejmech.2010.09.036]

Source

Source(1):

• Scientific Literature