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

ID: ALA5276160

Chembl Id: CHEMBL5276160

Max Phase: Preclinical

Molecular Formula: C30H30FN5O6S

Molecular Weight: 607.66

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H30FN5O6S/c1-4-33-16-21(29(40)41)27(38)20-14-22(31)24(15-23(20)33)34-9-11-35(12-10-34)26(37)17-36-28(39)25(43-30(36)42)13-18-5-7-19(8-6-18)32(2)3/h5-8,13-16H,4,9-12,17H2,1-3H3,(H,40,41)/b25-13-

Standard InChI Key:  NGLNDCDTQYGZLV-MXAYSNPKSA-N

Alternative Forms

1. Parent:

   

   ALA5276160

   ---

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: 607.66

Molecular Weight (Monoisotopic): 607.1901

AlogP: 3.31

#Rotatable Bonds: 7

Polar Surface Area: 123.47

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.90

CX Basic pKa: 4.53

CX LogP: 2.75

CX LogD: 1.41

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.40

Np Likeness Score: -1.61

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