2-((Dimethylamino)methyl)-1-phenylbutan-1-one hydrochloride

ID: ALA3337637

Chembl Id: CHEMBL3337637

Cas Number: 67362-34-9

PubChem CID: 458523

Max Phase: Preclinical

Molecular Formula: C13H20ClNO

Molecular Weight: 205.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(CN(C)C)C(=O)c1ccccc1.Cl

Standard InChI:  InChI=1S/C13H19NO.ClH/c1-4-11(10-14(2)3)13(15)12-8-6-5-7-9-12;/h5-9,11H,4,10H2,1-3H3;1H

Standard InChI Key:  WRZZYXWJLJCBHE-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: 205.30

Molecular Weight (Monoisotopic): 205.1467

AlogP: 2.46

#Rotatable Bonds: 5

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: 8.56

CX LogP: 2.65

CX LogD: 1.46

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.69

Np Likeness Score: -0.58

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