ID: ALA5202691

Max Phase: Preclinical

Molecular Formula: C16H13NO3Se

Molecular Weight: 346.24

Representations

Canonical SMILES:  O=C(O)CCc1ccc(-n2[se]c3ccccc3c2=O)cc1

Standard InChI:  InChI=1S/C16H13NO3Se/c18-15(19)10-7-11-5-8-12(9-6-11)17-16(20)13-3-1-2-4-14(13)21-17/h1-6,8-9H,7,10H2,(H,18,19)

Standard InChI Key:  DWYWFOHKDTUNTL-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: 346.24

Molecular Weight (Monoisotopic): 347.0061

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