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

ID: ALA5283132

Chembl Id: CHEMBL5283132

Max Phase: Preclinical

Molecular Formula: C23H24FN3O2

Molecular Weight: 393.46

Names and Identifiers

Canonical SMILES:  COc1cc(CN2CCN(C(=O)c3ccccc3C)CC2)nc2ccc(F)cc12

Standard InChI:  InChI=1S/C23H24FN3O2/c1-16-5-3-4-6-19(16)23(28)27-11-9-26(10-12-27)15-18-14-22(29-2)20-13-17(24)7-8-21(20)25-18/h3-8,13-14H,9-12,15H2,1-2H3

Standard InChI Key:  FKBBGKAATBAYGM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283132

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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: 393.46

Molecular Weight (Monoisotopic): 393.1853

AlogP: 3.65

#Rotatable Bonds: 4

Polar Surface Area: 45.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.94

CX LogP: 3.58

CX LogD: 3.57

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.68

Np Likeness Score: -1.63

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