2-[(4-cyclobutanecarbonylpiperazin-1-yl)methyl]-4,6-dimethoxyquinoline

ID: ALA5280332

Chembl Id: CHEMBL5280332

Max Phase: Preclinical

Molecular Formula: C21H27N3O3

Molecular Weight: 369.47

Names and Identifiers

Canonical SMILES:  COc1ccc2nc(CN3CCN(C(=O)C4CCC4)CC3)cc(OC)c2c1

Standard InChI:  InChI=1S/C21H27N3O3/c1-26-17-6-7-19-18(13-17)20(27-2)12-16(22-19)14-23-8-10-24(11-9-23)21(25)15-4-3-5-15/h6-7,12-13,15H,3-5,8-11,14H2,1-2H3

Standard InChI Key:  SVAGNHBTIDDJBI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280332

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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: 369.47

Molecular Weight (Monoisotopic): 369.2052

AlogP: 2.70

#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: 6.23

CX LogP: 2.14

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.81

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