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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL99
CHEMBL99
Compound Name TRICHOSTATIN
ChEMBL Synonyms GNF-Pf-1011
Max Phase 0
Trade Names
Molecular Formula C17H22N2O3

Additional synonyms for CHEMBL99 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C
Standard InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14- ...
Download InChI
Standard InChI Key RTKIYFITIVXBLE-QEQCGCAPSA-N

Sources

  • Novartis Malaria Screening
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL99

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
302.4 302.163 2.77 6 69.63 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.93 1.96 1.83 1.81 1 22 0.28

Structural Alerts

There are 12 structural alerts for CHEMBL99. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RTKIYFITIVXBLE-QEQCGCAPSA-N
PubChem SID: 26755794 SID: 26755795 SID: 46371223 SID: 96099520
Wikipedia Trichostatin_A

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL99



ACToR 58880-19-6
Atlas trichostatin A
BindingDB 50005711
Brenda 1314 123160 28077
ChEBI 46024
DrugBank DB04297
eMolecules 595091
EPA CompTox Dashboard DTXSID6037063
FDA SRS 3X2S926L3Z
Guide to Pharmacology 7005
LINCS LSM-43005
LipidMaps LMPK01000055
Metabolights MTBLC46024
MolPort MolPort-003-959-819
Nikkaji J1.216.512I J21.697F
PDBe TSN
PubChem 444732
PubChem: Drugs of the Future 12013760
PubChem: Thomson Pharma 16291220 14800564
Selleck Trichostatin-A
SureChEMBL SCHEMBL19886
ZINC ZINC000100014731

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/RTKIYFITIVXBLE-QEQCGCAPSA-N spacer
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