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

ID: ALA4632357

Chembl Id: CHEMBL4632357

PubChem CID: 156010037

Max Phase: Preclinical

Molecular Formula: C23H24ClFN4O4S

Molecular Weight: 506.99

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H24ClFN4O4S/c1-3-28-12-15(23(31)32)22(30)14-10-16(25)19(11-18(14)28)29-8-6-27(7-9-29)13-17(26-33-2)20-4-5-21(24)34-20/h4-5,10-12H,3,6-9,13H2,1-2H3,(H,31,32)/b26-17-

Standard InChI Key:  MAPRSHDENZDRLO-ONUIUJJFSA-N

Alternative Forms

1. Parent:

   

   ALA4632357

   ---

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: 506.99

Molecular Weight (Monoisotopic): 506.1191

AlogP: 3.75

#Rotatable Bonds: 7

Polar Surface Area: 87.37

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.61

CX Basic pKa: 4.33

CX LogP: 3.94

CX LogD: 2.31

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -1.44

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