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

ID: ALA5268222

Chembl Id: CHEMBL5268222

Max Phase: Preclinical

Molecular Formula: C29H27FN4O7S

Molecular Weight: 594.62

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H27FN4O7S/c1-3-31-15-20(28(38)39)26(36)19-13-21(30)23(14-22(19)31)32-8-10-33(11-9-32)25(35)16-34-27(37)24(42-29(34)40)12-17-4-6-18(41-2)7-5-17/h4-7,12-15H,3,8-11,16H2,1-2H3,(H,38,39)/b24-12-

Standard InChI Key:  VZNLODWKDFCJMT-MSXFZWOLSA-N

Alternative Forms

1. Parent:

   

   ALA5268222

   ---

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: 594.62

Molecular Weight (Monoisotopic): 594.1584

AlogP: 3.25

#Rotatable Bonds: 7

Polar Surface Area: 129.46

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.88

CX Basic pKa:

CX LogP: 2.67

CX LogD: 1.14

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.41

Np Likeness Score: -1.48

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