ID: ALA3337749

Max Phase: Preclinical

Molecular Formula: C10H7BrO

Molecular Weight: 223.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1Cc2cc(Br)ccc2C1=O

Standard InChI:  InChI=1S/C10H7BrO/c1-6-4-7-5-8(11)2-3-9(7)10(6)12/h2-3,5H,1,4H2

Standard InChI Key:  HBUHUMFPBJAYTG-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: 223.07

Molecular Weight (Monoisotopic): 221.9680

AlogP: 2.74

#Rotatable Bonds: 0

Polar Surface Area: 17.07

Molecular Species:

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.62

Np Likeness Score: 0.19

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