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

ID: ALA4637742

Chembl Id: CHEMBL4637742

PubChem CID: 156011590

Max Phase: Preclinical

Molecular Formula: C30H28ClFN4O4S

Molecular Weight: 595.10

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cn(C2CC2)c2cc(N3CCN(C/C(=N/OCc4ccccc4)c4ccc(Cl)s4)CC3)c(F)cc2c1=O

Standard InChI:  InChI=1S/C30H28ClFN4O4S/c31-28-9-8-27(41-28)24(33-40-18-19-4-2-1-3-5-19)17-34-10-12-35(13-11-34)26-15-25-21(14-23(26)32)29(37)22(30(38)39)16-36(25)20-6-7-20/h1-5,8-9,14-16,20H,6-7,10-13,17-18H2,(H,38,39)/b33-24-

Standard InChI Key:  KMIMZSXVBZNECZ-GIBOGKFOSA-N

Alternative Forms

1. Parent:

   

   ALA4637742

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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: 595.10

Molecular Weight (Monoisotopic): 594.1504

AlogP: 5.63

#Rotatable Bonds: 9

Polar Surface Area: 87.37

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.59

CX Basic pKa: 4.33

CX LogP: 5.77

CX LogD: 4.13

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -1.23

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