7-(4-(2-(5-benzylidene-2,4-dioxothiazolidin-3-yl)acetyl)piperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA5267956

Chembl Id: CHEMBL5267956

Max Phase: Preclinical

Molecular Formula: C28H25FN4O6S

Molecular Weight: 564.60

Names and Identifiers

Canonical SMILES:  CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CN4C(=O)S/C(=C\c5ccccc5)C4=O)CC3)cc21

Standard InChI:  InChI=1S/C28H25FN4O6S/c1-2-30-15-19(27(37)38)25(35)18-13-20(29)22(14-21(18)30)31-8-10-32(11-9-31)24(34)16-33-26(36)23(40-28(33)39)12-17-6-4-3-5-7-17/h3-7,12-15H,2,8-11,16H2,1H3,(H,37,38)/b23-12-

Standard InChI Key:  DJZXAFUAGKPUDK-FMCGGJTJSA-N

Alternative Forms

1. Parent:

   

   ALA5267956

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 564.60

Molecular Weight (Monoisotopic): 564.1479

AlogP: 3.24

#Rotatable Bonds: 6

Polar Surface Area: 120.23

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.88

CX Basic pKa:

CX LogP: 2.83

CX LogD: 1.30

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.45

Np Likeness Score: -1.56

References

1. Jia Y, Zhao L..  (2021)  The antibacterial activity of fluoroquinolone derivatives: An update (2018-2021).,  224  [PMID:34365130] [10.1016/j.ejmech.2021.113741]

Source

Source(1):

• Scientific Literature