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]
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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

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.