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

ID: ALA4644308

Chembl Id: CHEMBL4644308

PubChem CID: 156017951

Max Phase: Preclinical

Molecular Formula: C23H21ClFN3O4S

Molecular Weight: 489.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccc(Cl)s1

Standard InChI:  InChI=1S/C23H21ClFN3O4S/c24-21-4-3-20(33-21)19(29)12-26-5-7-27(8-6-26)18-10-17-14(9-16(18)25)22(30)15(23(31)32)11-28(17)13-1-2-13/h3-4,9-11,13H,1-2,5-8,12H2,(H,31,32)

Standard InChI Key:  QWYMBUKESLHSGP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4644308

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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: 489.96

Molecular Weight (Monoisotopic): 489.0925

AlogP: 3.89

#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: 5.57

CX Basic pKa: 3.59

CX LogP: 3.73

CX LogD: 2.02

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: -1.41

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