2-((Dimethylamino)methyl)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one hydrochloride

ID: ALA3337745

Chembl Id: CHEMBL3337745

PubChem CID: 118714896

Max Phase: Preclinical

Molecular Formula: C14H20ClNO3

Molecular Weight: 249.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)C(=O)C(CN(C)C)C2.Cl

Standard InChI:  InChI=1S/C14H19NO3.ClH/c1-15(2)8-10-5-9-6-12(17-3)13(18-4)7-11(9)14(10)16;/h6-7,10H,5,8H2,1-4H3;1H

Standard InChI Key:  GYHDUSULVAGPEU-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: 249.31

Molecular Weight (Monoisotopic): 249.1365

AlogP: 1.62

#Rotatable Bonds: 4

Polar Surface Area: 38.77

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.51

CX LogP: 1.49

CX LogD: 0.35

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.81

Np Likeness Score: 0.40

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