2-{[4-(2,4-dichlorobenzenesulfonyl)piperazin-1-yl]methyl}-6-fluoro-4-methoxyquinoline

ID: ALA5269535

Chembl Id: CHEMBL5269535

Max Phase: Preclinical

Molecular Formula: C21H20Cl2FN3O3S

Molecular Weight: 484.38

Names and Identifiers

Canonical SMILES:  COc1cc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)nc2ccc(F)cc12

Standard InChI:  InChI=1S/C21H20Cl2FN3O3S/c1-30-20-12-16(25-19-4-3-15(24)11-17(19)20)13-26-6-8-27(9-7-26)31(28,29)21-5-2-14(22)10-18(21)23/h2-5,10-12H,6-9,13H2,1H3

Standard InChI Key:  TYTAQPGWDASZQZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269535

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 484.38

Molecular Weight (Monoisotopic): 483.0586

AlogP: 4.20

#Rotatable Bonds: 5

Polar Surface Area: 62.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.38

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -1.99

References

1. Gnanavelu K, K S VK, Eswaran S, Sivashanmugam K..  (2023)  Novel quinoline-piperazine hybrids: the design, synthesis and evaluation of antibacterial and antituberculosis properties.,  14  (1.0): [PMID:36760744] [10.1039/d2md00260d]

Source

Source(1):

• Scientific Literature