Details of the Drug

General Information of Drug (ID: DMFTDPQ)

Drug Name

Cyclostellettamine derivative

Synonyms

CHEMBL88332

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

744.9

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

0

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

10

Chemical Identifiers

Formula: C40H58F6N2O4
IUPAC Name: (25E)-1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,25,33(37),34-heptaene;2,2,2-trifluoroacetate
Canonical SMILES: C1CCCCCC[N+]2=CC=CC(=C2)CCCCCC/C=C/CCCCCC[N+]3=CC=CC(=C3)CCCCC1.C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-]
InChI: InChI=1S/C36H58N2.2C2HF3O2/c1-2-5-9-13-17-21-29-37-31-24-28-36(34-37)26-20-16-12-8-4-6-10-14-18-22-30-38-32-23-27-35(33-38)25-19-15-11-7-3-1;2*3-2(4,5)1(6)7/h1-2,23-24,27-28,31-34H,3-22,25-26,29-30H2;2*(H,6,7)/q+2;;/p-2/b2-1+;;
InChIKey: LUAUOMZCZVKFMM-SEPHDYHBSA-L

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histone deacetylase (HDAC)	TTBH0VX	NOUNIPROTAC	Inhibitor	[1]
Histone deacetylase 1 (HDAC1)	TT6R7JZ	HDAC1_HUMAN	Inhibitor	[1]
Histone deacetylase 10 (HDAC10)	TTYHPU6	HDA10_HUMAN	Inhibitor	[1]
Histone deacetylase 2 (HDAC2)	TTSHTOI	HDAC2_HUMAN	Inhibitor	[1]
Histone deacetylase 4 (HDAC4)	TTTQGH8	HDAC4_HUMAN	Inhibitor	[1]
Histone deacetylase 6 (HDAC6)	TT5ZKDI	HDAC6_HUMAN	Inhibitor	[1]
Histone deacetylase 8 (HDAC8)	TTT6LFV	HDAC8_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Histone deacetylase 1 (HDAC1)	DTT	HDAC1	6.27E-01	0.11	0.33

Molecular Expression Atlas (MEA)

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References

1	Three new cyclostellettamines, which inhibit histone deacetylase, from a marine sponge of the genus Xestospongia. Bioorg Med Chem Lett. 2004 May 17;14(10):2617-20.