ID: ALA1812643

Max Phase: Preclinical

Molecular Formula: C15H12N2O2SSe

Molecular Weight: 363.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1[se]c2ccccc2c1Sc1ncccn1

Standard InChI:  InChI=1S/C15H12N2O2SSe/c1-2-19-14(18)13-12(20-15-16-8-5-9-17-15)10-6-3-4-7-11(10)21-13/h3-9H,2H2,1H3

Standard InChI Key:  KLAHLNAEWIVLMX-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: 363.30

Molecular Weight (Monoisotopic): 363.9785

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. Arsenyan P, Paegle E, Belyakov S, Shestakova I, Jaschenko E, Domracheva I, Popelis J..  (2011)  Synthesis, structure and cytotoxicity of 3-C, N, S, Se substituted benzo[b]selenophene derivatives.,  46  (8): [PMID:21621884] [10.1016/j.ejmech.2011.05.008]

Source

Source(1):

• Scientific Literature