ID: ALA5198936

Max Phase: Preclinical

Molecular Formula: C18H16O3Se

Molecular Weight: 359.28

Representations

Canonical SMILES:  O=C(O)CCCc1ccc(C2[Se]c3ccccc3C2=O)cc1

Standard InChI:  InChI=1S/C18H16O3Se/c19-16(20)7-3-4-12-8-10-13(11-9-12)18-17(21)14-5-1-2-6-15(14)22-18/h1-2,5-6,8-11,18H,3-4,7H2,(H,19,20)

Standard InChI Key:  WLVIKHOYUNKOHC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 359.28

Molecular Weight (Monoisotopic): 360.0265

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Liu J, Xu S, Huang C, Shen J, Yu S, Yu Y, Sun Q, Dai Q..  (2022)  Synthesis and activity evaluation of selenazole-coupled CPI-1 irreversible bifunctional inhibitors for botulinum toxin A light chain.,  73  [PMID:35914651] [10.1016/j.bmcl.2022.128913]

Source

Source(1):

• Scientific Literature