ID: ALA5199594

Max Phase: Preclinical

Molecular Formula: C15H11NO3Se

Molecular Weight: 332.22

Representations

Canonical SMILES:  O=C(O)Cc1ccc(-n2[se]c3ccccc3c2=O)cc1

Standard InChI:  InChI=1S/C15H11NO3Se/c17-14(18)9-10-5-7-11(8-6-10)16-15(19)12-3-1-2-4-13(12)20-16/h1-8H,9H2,(H,17,18)

Standard InChI Key:  YTLCMHXUZYKKRA-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: 332.22

Molecular Weight (Monoisotopic): 332.9904

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