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

ID: ALA5269660

Chembl Id: CHEMBL5269660

Max Phase: Preclinical

Molecular Formula: C23H24FN3O3

Molecular Weight: 409.46

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H24FN3O3/c1-29-19-6-3-16(4-7-19)23(28)27-11-9-26(10-12-27)15-18-14-22(30-2)20-13-17(24)5-8-21(20)25-18/h3-8,13-14H,9-12,15H2,1-2H3

Standard InChI Key:  RLAOMTWCOYCNNO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269660

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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: 409.46

Molecular Weight (Monoisotopic): 409.1802

AlogP: 3.35

#Rotatable Bonds: 5

Polar Surface Area: 54.90

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: 5.92

CX LogP: 2.91

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -1.46

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