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

ID: ALA4636643

Chembl Id: CHEMBL4636643

PubChem CID: 156012413

Max Phase: Preclinical

Molecular Formula: C22H22ClFN4O4S

Molecular Weight: 492.96

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H22ClFN4O4S/c1-2-27-11-14(22(30)31)21(29)13-9-15(24)18(10-17(13)27)28-7-5-26(6-8-28)12-16(25-32)19-3-4-20(23)33-19/h3-4,9-11,32H,2,5-8,12H2,1H3,(H,30,31)/b25-16-

Standard InChI Key:  CBXNKLVKZWRWLD-XYGWBWBKSA-N

Alternative Forms

1. Parent:

   

   ALA4636643

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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: 492.96

Molecular Weight (Monoisotopic): 492.1034

AlogP: 3.57

#Rotatable Bonds: 6

Polar Surface Area: 98.37

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.59

CX Basic pKa: 4.22

CX LogP: 3.58

CX LogD: 1.50

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -1.47

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