ID: ALA3337630

Max Phase: Preclinical

Molecular Formula: C14H20ClNO

Molecular Weight: 217.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1CC(CN(C)C)C(=O)c2ccccc21.Cl

Standard InChI:  InChI=1S/C14H19NO.ClH/c1-10-8-11(9-15(2)3)14(16)13-7-5-4-6-12(10)13;/h4-7,10-11H,8-9H2,1-3H3;1H

Standard InChI Key:  QDABRDDIHBBCPR-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: 217.31

Molecular Weight (Monoisotopic): 217.1467

AlogP: 2.55

#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: 8.55

CX LogP: 2.54

CX LogD: 1.36

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.76

Np Likeness Score: 0.21

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