2-(piperidin-1-ylmethyl)-3,4-dihydronaphthalen-1(2H)-one hydrochloride

ID: ALA3245452

Chembl Id: CHEMBL3245452

PubChem CID: 12210049

Max Phase: Preclinical

Molecular Formula: C16H22ClNO

Molecular Weight: 243.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O=C1c2ccccc2CCC1CN1CCCCC1

Standard InChI:  InChI=1S/C16H21NO.ClH/c18-16-14(12-17-10-4-1-5-11-17)9-8-13-6-2-3-7-15(13)16;/h2-3,6-7,14H,1,4-5,8-12H2;1H

Standard InChI Key:  DVUJZAFUMNITPR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 243.35

Molecular Weight (Monoisotopic): 243.1623

AlogP: 2.92

#Rotatable Bonds: 2

Polar Surface Area: 20.31

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.85

CX LogP: 3.10

CX LogD: 1.64

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.80

Np Likeness Score: -0.34

References

1. Welch WM, Harbert CA, Sarges R, Stratten WP, Weissman A..  (1977)  Analgesic and tranquilizing activity of 5,8-disubstituted 1-tetralone Mannich bases.,  20  (5): [PMID:853506] [10.1021/jm00215a016]

2. Altmeyer M, Amtmann E, Heyl C, Marschner A, Scheidig AJ, Klein CD..  (2014)  Beta-aminoketones as prodrugs for selective irreversible inhibitors of type-1 methionine aminopeptidases.,  24  (22): [PMID:25293447] [10.1016/j.bmcl.2014.09.047]

Source

Source(1):

• Scientific Literature