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

ID: ALA5273518

Chembl Id: CHEMBL5273518

Max Phase: Preclinical

Molecular Formula: C28H24F2N4O6S

Molecular Weight: 582.59

Names and Identifiers

Canonical SMILES:  CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CN4C(=O)S/C(=C\c5ccc(F)cc5)C4=O)CC3)cc21

Standard InChI:  InChI=1S/C28H24F2N4O6S/c1-2-31-14-19(27(38)39)25(36)18-12-20(30)22(13-21(18)31)32-7-9-33(10-8-32)24(35)15-34-26(37)23(41-28(34)40)11-16-3-5-17(29)6-4-16/h3-6,11-14H,2,7-10,15H2,1H3,(H,38,39)/b23-11-

Standard InChI Key:  CADLQPDHYIFDDI-KSEXSDGBSA-N

Alternative Forms

1. Parent:

   

   ALA5273518

   ---

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: 582.59

Molecular Weight (Monoisotopic): 582.1385

AlogP: 3.38

#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: 2.97

CX LogD: 1.44

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.44

Np Likeness Score: -1.62

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