ID: ALA3423416

Max Phase: Preclinical

Molecular Formula: C11H8N2O3Se

Molecular Weight: 295.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C[Se]c1ccc(NC(=O)/C=C\C(=O)O)cc1

Standard InChI:  InChI=1S/C11H8N2O3Se/c12-7-17-9-3-1-8(2-4-9)13-10(14)5-6-11(15)16/h1-6H,(H,13,14)(H,15,16)/b6-5-

Standard InChI Key:  QJDLUDLXQWOCMQ-WAYWQWQTSA-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: 295.16

Molecular Weight (Monoisotopic): 295.9700

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. Shaaban S, Negm A, Sobh MA, Wessjohann LA..  (2015)  Organoselenocyanates and symmetrical diselenides redox modulators: Design, synthesis and biological evaluation.,  97  [PMID:25969171] [10.1016/j.ejmech.2015.05.002]

2. Garnica P, Encío I, Plano D, Palop JA, Sanmartín C..  (2019)  Organoseleno cytostatic derivatives: Autophagic cell death with AMPK and JNK activation.,  175  [PMID:31082766] [10.1016/j.ejmech.2019.04.074]

3. Garnica P,Etxebeste-Mitxeltorena M,Plano D,Moreno E,Espuelas S,Antonio Palop J,Jiménez-Ruiz A,Sanmartín C.  (2020)  Pre-clinical evidences of the antileishmanial effects of diselenides and selenocyanates.,  30  (17): [PMID:32738977] [10.1016/j.bmcl.2020.127371]

Source

Source(1):

• Scientific Literature