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

ID: ALA5275199

Chembl Id: CHEMBL5275199

Max Phase: Preclinical

Molecular Formula: C24H28FN3O3S

Molecular Weight: 457.57

Names and Identifiers

Canonical SMILES:  COc1cc(CN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)nc2ccc(F)cc12

Standard InChI:  InChI=1S/C24H28FN3O3S/c1-16-11-17(2)24(18(3)12-16)32(29,30)28-9-7-27(8-10-28)15-20-14-23(31-4)21-13-19(25)5-6-22(21)26-20/h5-6,11-14H,7-10,15H2,1-4H3

Standard InChI Key:  FMUWJBWKXVFYIK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275199

   ---

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: 457.57

Molecular Weight (Monoisotopic): 457.1835

AlogP: 3.81

#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: 5.48

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: -1.64

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