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

ID: ALA3337742

Chembl Id: CHEMBL3337742

PubChem CID: 118714891

Max Phase: Preclinical

Molecular Formula: C12H15BrClNO

Molecular Weight: 268.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CC1Cc2cc(Br)ccc2C1=O.Cl

Standard InChI:  InChI=1S/C12H14BrNO.ClH/c1-14(2)7-9-5-8-6-10(13)3-4-11(8)12(9)15;/h3-4,6,9H,5,7H2,1-2H3;1H

Standard InChI Key:  FAKXBECUBMUQGR-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: 268.15

Molecular Weight (Monoisotopic): 267.0259

AlogP: 2.37

#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: 8.47

CX LogP: 2.58

CX LogD: 1.47

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.82

Np Likeness Score: -0.04

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