ID: ALA3337632

Max Phase: Preclinical

Molecular Formula: C11H16ClNOS

Molecular Weight: 209.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CC1CCc2sccc2C1=O.Cl

Standard InChI:  InChI=1S/C11H15NOS.ClH/c1-12(2)7-8-3-4-10-9(11(8)13)5-6-14-10;/h5-6,8H,3-4,7H2,1-2H3;1H

Standard InChI Key:  SNAPGMDNNKSNJQ-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: 209.31

Molecular Weight (Monoisotopic): 209.0874

AlogP: 2.05

#Rotatable Bonds: 2

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.49

CX LogP: 2.16

CX LogD: 1.05

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.74

Np Likeness Score: -0.88

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