2-((Dimethylamino)methyl)-5-methyl-2,3-dihydro-1H-inden-1-one hydrochloride

ID: ALA3337738

Chembl Id: CHEMBL3337738

PubChem CID: 118714885

Max Phase: Preclinical

Molecular Formula: C13H18ClNO

Molecular Weight: 203.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)CC(CN(C)C)C2=O.Cl

Standard InChI:  InChI=1S/C13H17NO.ClH/c1-9-4-5-12-10(6-9)7-11(13(12)15)8-14(2)3;/h4-6,11H,7-8H2,1-3H3;1H

Standard InChI Key:  VKDUZBBWCRKSLA-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: 1.91

#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: 8.52

CX LogP: 2.32

CX LogD: 1.17

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.73

Np Likeness Score: -0.01

References

1. 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