2-((Dimethylamino)methyl)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-one hydrochloride

ID: ALA3337737

Chembl Id: CHEMBL3337737

PubChem CID: 118714883

Max Phase: Preclinical

Molecular Formula: C13H15ClF3NO

Molecular Weight: 257.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CC1Cc2c(cccc2C(F)(F)F)C1=O.Cl

Standard InChI:  InChI=1S/C13H14F3NO.ClH/c1-17(2)7-8-6-10-9(12(8)18)4-3-5-11(10)13(14,15)16;/h3-5,8H,6-7H2,1-2H3;1H

Standard InChI Key:  YLCAZRABVFGKNI-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: 257.25

Molecular Weight (Monoisotopic): 257.1027

AlogP: 2.62

#Rotatable Bonds: 2

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.41

CX LogP: 2.69

CX LogD: 1.64

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.81

Np Likeness Score: -0.36

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