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

ID: ALA5277738

Chembl Id: CHEMBL5277738

Max Phase: Preclinical

Molecular Formula: C21H21F2N3O3S

Molecular Weight: 433.48

Names and Identifiers

Canonical SMILES:  COc1cc(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)nc2ccc(F)cc12

Standard InChI:  InChI=1S/C21H21F2N3O3S/c1-29-20-13-16(24-19-7-6-15(22)12-17(19)20)14-25-8-10-26(11-9-25)30(27,28)21-5-3-2-4-18(21)23/h2-7,12-13H,8-11,14H2,1H3

Standard InChI Key:  YMBHIAIHFSUDFR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5277738

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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: 433.48

Molecular Weight (Monoisotopic): 433.1272

AlogP: 3.03

#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: 5.36

CX LogP: 2.97

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.62

Np Likeness Score: -1.92

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