4,6-dimethoxy-2-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}quinoline

ID: ALA5275496

Chembl Id: CHEMBL5275496

Max Phase: Preclinical

Molecular Formula: C24H27N3O4

Molecular Weight: 421.50

Names and Identifiers

Canonical SMILES:  COc1cccc(C(=O)N2CCN(Cc3cc(OC)c4cc(OC)ccc4n3)CC2)c1

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

Standard InChI Key:  HEOCPTAPRHEGKM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275496

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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: 6.18

CX LogP: 2.61

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: -1.23

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