7-[4-[2-(5-chloro-2-thienyl)-2-oxo-ethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid

ID: ALA4648727

Chembl Id: CHEMBL4648727

PubChem CID: 156020960

Max Phase: Preclinical

Molecular Formula: C22H21ClFN3O4S

Molecular Weight: 477.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)c4ccc(Cl)s4)CC3)cc21

Standard InChI:  InChI=1S/C22H21ClFN3O4S/c1-2-26-11-14(22(30)31)21(29)13-9-15(24)17(10-16(13)26)27-7-5-25(6-8-27)12-18(28)19-3-4-20(23)32-19/h3-4,9-11H,2,5-8,12H2,1H3,(H,30,31)

Standard InChI Key:  JQEGUEDGVJKUPI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4648727

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 477.95

Molecular Weight (Monoisotopic): 477.0925

AlogP: 3.58

#Rotatable Bonds: 6

Polar Surface Area: 82.85

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.59

CX Basic pKa: 3.59

CX LogP: 3.62

CX LogD: 1.93

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -1.60

References

1. Gao F, Zhang X, Wang T, Xiao J..  (2019)  Quinolone hybrids and their anti-cancer activities: An overview.,  165  [PMID:30660827] [10.1016/j.ejmech.2019.01.017]

2. Ahadi H, Emami S..  (2020)  Modification of 7-piperazinylquinolone antibacterials to promising anticancer lead compounds: Synthesis and in vitro studies.,  187  [PMID:31881454] [10.1016/j.ejmech.2019.111970]

Source

Source(1):

• Scientific Literature