ID: ALA3337631

Max Phase: Preclinical

Molecular Formula: C15H22ClNO

Molecular Weight: 231.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)c2c(c1)C(=O)C(CN(C)C)CC2.Cl

Standard InChI:  InChI=1S/C15H21NO.ClH/c1-10-7-11(2)13-6-5-12(9-16(3)4)15(17)14(13)8-10;/h7-8,12H,5-6,9H2,1-4H3;1H

Standard InChI Key:  JTDDTHWXBJOHMI-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

Properties

Molecular Weight: 231.34

Molecular Weight (Monoisotopic): 231.1623

AlogP: 2.61

#Rotatable Bonds: 2

Polar Surface Area: 20.31

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.56

CX LogP: 3.28

CX LogD: 2.09

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.78

Np Likeness Score: 0.00

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