ID: ALA4171596

Max Phase: Preclinical

Molecular Formula: C11H8N2O2SSe

Molecular Weight: 311.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NC(=[Se])NC(=O)C1=C/C=C/c1cccs1

Standard InChI:  InChI=1S/C11H8N2O2SSe/c14-9-8(10(15)13-11(17)12-9)5-1-3-7-4-2-6-16-7/h1-6H,(H2,12,13,14,15,17)/b3-1+

Standard InChI Key:  MWPDFCXHHHEYIB-HNQUOIGGSA-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: 311.22

Molecular Weight (Monoisotopic): 311.9472

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:

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QED Weighted:

Np Likeness Score:

References

1. Ramisetti SR, Pandey MK, Lee SY, Karelia D, Narayan S, Amin S, Sharma AK..  (2018)  Design and synthesis of novel thiobarbituric acid derivatives targeting both wild-type and BRAF-mutated melanoma cells.,  143  [PMID:29133035] [10.1016/j.ejmech.2017.11.006]

Source

Source(1):

• Scientific Literature