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

ID: ALA5273126

Chembl Id: CHEMBL5273126

Max Phase: Preclinical

Molecular Formula: C28H23Cl2FN4O6S

Molecular Weight: 633.49

Names and Identifiers

Canonical SMILES:  CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CN4C(=O)S/C(=C\c5ccc(Cl)cc5Cl)C4=O)CC3)cc21

Standard InChI:  InChI=1S/C28H23Cl2FN4O6S/c1-2-32-13-18(27(39)40)25(37)17-11-20(31)22(12-21(17)32)33-5-7-34(8-6-33)24(36)14-35-26(38)23(42-28(35)41)9-15-3-4-16(29)10-19(15)30/h3-4,9-13H,2,5-8,14H2,1H3,(H,39,40)/b23-9-

Standard InChI Key:  VBIYQNKJUAUKSX-AQHIEDMUSA-N

Alternative Forms

1. Parent:

   

   ALA5273126

   ---

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: 633.49

Molecular Weight (Monoisotopic): 632.0699

AlogP: 4.55

#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: 4.04

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.39

Np Likeness Score: -1.75

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