ID: ALA4278520

Max Phase: Preclinical

Molecular Formula: C14H11N3OSSe

Molecular Weight: 348.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1ccc(NC(=O)c2ccc3n[se]nc3c2)cc1

Standard InChI:  InChI=1S/C14H11N3OSSe/c1-19-11-5-3-10(4-6-11)15-14(18)9-2-7-12-13(8-9)17-20-16-12/h2-8H,1H3,(H,15,18)

Standard InChI Key:  WRLIIOOVFKXJBZ-UHFFFAOYSA-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: 348.29

Molecular Weight (Monoisotopic): 348.9788

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

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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. Ruberte AC, Plano D, Encío I, Aydillo C, Sharma AK, Sanmartín C..  (2018)  Novel selenadiazole derivatives as selective antitumor and radical scavenging agents.,  157  [PMID:30071406] [10.1016/j.ejmech.2018.07.063]

Source

Source(1):

• Scientific Literature