6-fluoro-4-methoxy-2-{[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]methyl}quinoline

ID: ALA5280880

Chembl Id: CHEMBL5280880

Max Phase: Preclinical

Molecular Formula: C22H24FN3O4S

Molecular Weight: 445.52

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N2CCN(Cc3cc(OC)c4cc(F)ccc4n3)CC2)cc1

Standard InChI:  InChI=1S/C22H24FN3O4S/c1-29-18-4-6-19(7-5-18)31(27,28)26-11-9-25(10-12-26)15-17-14-22(30-2)20-13-16(23)3-8-21(20)24-17/h3-8,13-14H,9-12,15H2,1-2H3

Standard InChI Key:  LICIWGFPFAVGMA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280880

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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: 445.52

Molecular Weight (Monoisotopic): 445.1472

AlogP: 2.90

#Rotatable Bonds: 6

Polar Surface Area: 71.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.45

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.58

Np Likeness Score: -1.71

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