ID: ALA3337736

Max Phase: Preclinical

Molecular Formula: C15H20ClNO

Molecular Weight: 229.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C1c2ccccc2CC1CN1CCCCC1

Standard InChI:  InChI=1S/C15H19NO.ClH/c17-15-13(11-16-8-4-1-5-9-16)10-12-6-2-3-7-14(12)15;/h2-3,6-7,13H,1,4-5,8-11H2;1H

Standard InChI Key:  RAEAAEHPGNXREH-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: 229.32

Molecular Weight (Monoisotopic): 229.1467

AlogP: 2.53

#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: 8.78

CX LogP: 2.66

CX LogD: 1.26

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.78

Np Likeness Score: -0.26

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