2-((dimethylamino)methyl)-3,4-dihydronaphthalen-1(2H)-one hydrochloride

ID: ALA3245455

Chembl Id: CHEMBL3245455

Cas Number: 5166-71-2

PubChem CID: 199867

Max Phase: Preclinical

Molecular Formula: C13H18ClNO

Molecular Weight: 203.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CC1CCc2ccccc2C1=O.Cl

Standard InChI:  InChI=1S/C13H17NO.ClH/c1-14(2)9-11-8-7-10-5-3-4-6-12(10)13(11)15;/h3-6,11H,7-9H2,1-2H3;1H

Standard InChI Key:  KZZFWTKJICTRGU-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: 203.28

Molecular Weight (Monoisotopic): 203.1310

AlogP: 1.99

#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: 8.55

CX LogP: 2.25

CX LogD: 1.07

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.73

Np Likeness Score: -0.06

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