6-fluoro-2-{[4-(3-fluorobenzoyl)piperazin-1-yl]methyl}-4-methoxyquinoline

ID: ALA5269078

Chembl Id: CHEMBL5269078

Max Phase: Preclinical

Molecular Formula: C22H21F2N3O2

Molecular Weight: 397.43

Names and Identifiers

Canonical SMILES:  COc1cc(CN2CCN(C(=O)c3cccc(F)c3)CC2)nc2ccc(F)cc12

Standard InChI:  InChI=1S/C22H21F2N3O2/c1-29-21-13-18(25-20-6-5-17(24)12-19(20)21)14-26-7-9-27(10-8-26)22(28)15-3-2-4-16(23)11-15/h2-6,11-13H,7-10,14H2,1H3

Standard InChI Key:  HUUPYAADSMPLFG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269078

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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: 397.43

Molecular Weight (Monoisotopic): 397.1602

AlogP: 3.48

#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: 5.87

CX LogP: 3.21

CX LogD: 3.20

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.68

Np Likeness Score: -1.61

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