ID: ALA5182483

Max Phase: Preclinical

Molecular Formula: C13H15NO3Se

Molecular Weight: 312.23

Representations

Canonical SMILES:  O=C(O)CCCCCn1[se]c2ccccc2c1=O

Standard InChI:  InChI=1S/C13H15NO3Se/c15-12(16)8-2-1-5-9-14-13(17)10-6-3-4-7-11(10)18-14/h3-4,6-7H,1-2,5,8-9H2,(H,15,16)

Standard InChI Key:  UVYBIEOWLDKAKN-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: 312.23

Molecular Weight (Monoisotopic): 313.0217

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