Details of the Drug

General Information of Drug (ID: DM3U2VY)

Drug Name
CG-200745
Synonyms CG-0006; CG-005; HDAC inhibitors (cancer, oral/intravenous), CrystalGenomics; Histone deacetylase inhibitors (cancer, oral/intravenous), CrystalGenomics
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 427.5
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C24H33N3O4
IUPAC Name
(E)-N-[3-(dimethylamino)propyl]-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide
Canonical SMILES
CN(C)CCCNC(=O)/C(=C/CCCCC(=O)NO)/COC1=CC=CC2=CC=CC=C21
InChI
InChI=1S/C24H33N3O4/c1-27(2)17-9-16-25-24(29)20(11-4-3-5-15-23(28)26-30)18-31-22-14-8-12-19-10-6-7-13-21(19)22/h6-8,10-14,30H,3-5,9,15-18H2,1-2H3,(H,25,29)(H,26,28)/b20-11+
InChIKey
AUGCSOFQTDKPSO-RGVLZGJSSA-N
Cross-matching ID
PubChem CID
16117309
CAS Number
936221-33-9
UNII
4I8MLM7L2H
DrugBank ID
DB12259
TTD ID
D07JBE
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone deacetylase (HDAC) TTBH0VX NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01226407) Examine Maximum Tolerated Dose and Pharmacokinetic and Pharmacodynamic Profile. U.S. National Institutes of Health.
2 Epigenetic modulation with HDAC inhibitor CG200745 induces anti-proliferation in non-small cell lung cancer cells. PLoS One. 2015 Mar 17;10(3):e0119379.