ID: ALA3337751

Max Phase: Preclinical

Molecular Formula: C12H12O3

Molecular Weight: 204.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1Cc2cc(OC)c(OC)cc2C1=O

Standard InChI:  InChI=1S/C12H12O3/c1-7-4-8-5-10(14-2)11(15-3)6-9(8)12(7)13/h5-6H,1,4H2,2-3H3

Standard InChI Key:  SLNLRHKRMUPBNF-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: 204.22

Molecular Weight (Monoisotopic): 204.0786

AlogP: 2.00

#Rotatable Bonds: 2

Polar Surface Area: 35.53

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:

CX LogP: 1.97

CX LogD: 1.97

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.69

Np Likeness Score: 0.71

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