ID: ALA3337634

Max Phase: Preclinical

Molecular Formula: C12H18ClNO2

Molecular Weight: 207.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(C(=O)CCN(C)C)c1.Cl

Standard InChI:  InChI=1S/C12H17NO2.ClH/c1-13(2)8-7-12(14)10-5-4-6-11(9-10)15-3;/h4-6,9H,7-8H2,1-3H3;1H

Standard InChI Key:  GOLJIZFBSRNXAP-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: 207.27

Molecular Weight (Monoisotopic): 207.1259

AlogP: 1.83

#Rotatable Bonds: 5

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.27

CX LogP: 1.50

CX LogD: 0.58

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.69

Np Likeness Score: -0.91

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