ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104833
CHEMBL2104833
Compound Name TENIDAP SODIUM
ChEMBL Synonyms CP-66248-2 | Tenidap Sodium
Max Phase 0
Trade Names
Molecular Formula C14H8ClN2NaO3S

Additional synonyms for CHEMBL2104833 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].NC(=O)N1C(=O)\C(=C(/[O-])\c2cccs2)\c3cc(Cl)ccc13
Standard InChI InChI=1S/C14H9ClN2O3S.Na/c15-7-3-4-9-8(6-7)11(13(19)17(9)14( ...
Download InChI
Standard InChI Key VCSAHSDZAKGXAT-AFEZEDKISA-M

Molecule Features

CHEMBL2104833 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Structural Alerts

There are 3 structural alerts for CHEMBL2104833. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL2104833

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104833. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3568 Nitric-oxide synthase, brain Homo sapiens 0.994
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.399
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.355

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4803 Nitric-oxide synthase, endothelial Homo sapiens 1.000
CHEMBL3568 Nitric-oxide synthase, brain Homo sapiens 0.986
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.410
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.217

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
320.8 320.0022 2.59 1 111.87 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.75 - 3.39 3.38 2 21 0.62

Compound Cross References

ChemSpider ChemSpider:VCSAHSDZAKGXAT-AFEZEDKISA-M

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104833



ACToR 119784-94-0
FDA SRS DCV1328NH2
PubChem 23663989
PubChem: Drugs of the Future 12014516
PubChem: Thomson Pharma 16807554
SureChEMBL SCHEMBL43098

UniChem REST Service Call: https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/VCSAHSDZAKGXAT-AFEZEDKISA-M spacer
spacer