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

ID: ALA5277588

Chembl Id: CHEMBL5277588

Max Phase: Preclinical

Molecular Formula: C24H27N3O4

Molecular Weight: 421.50

Names and Identifiers

Canonical SMILES:  COc1ccc2nc(CN3CCN(C(=O)c4ccccc4OC)CC3)cc(OC)c2c1

Standard InChI:  InChI=1S/C24H27N3O4/c1-29-18-8-9-21-20(15-18)23(31-3)14-17(25-21)16-26-10-12-27(13-11-26)24(28)19-6-4-5-7-22(19)30-2/h4-9,14-15H,10-13,16H2,1-3H3

Standard InChI Key:  OWJXNUOSLOGHFV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5277588

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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: 421.50

Molecular Weight (Monoisotopic): 421.2002

AlogP: 3.22

#Rotatable Bonds: 6

Polar Surface Area: 64.13

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: 6.14

CX LogP: 2.61

CX LogD: 2.59

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: -1.21

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