Details of the Drug

General Information of Drug (ID: DMSK0QX)

Drug Name

Meta-sirtinol

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 (mw)

394.5

Logarithm of the Partition Coefficient (xlogp)

5.3

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C26H22N2O2
IUPAC Name: 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(1-phenylethyl)benzamide
Canonical SMILES: CC(C1=CC=CC=C1)NC(=O)C2=CC(=CC=C2)N=CC3=C(C=CC4=CC=CC=C43)O
InChI: InChI=1S/C26H22N2O2/c1-18(19-8-3-2-4-9-19)28-26(30)21-11-7-12-22(16-21)27-17-24-23-13-6-5-10-20(23)14-15-25(24)29/h2-18,29H,1H3,(H,28,30)
InChIKey: USDKSBHPFQRCGR-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
NAD-dependent deacetylase sirtuin-1 (SIRT1)	TTUF2HO	SIR1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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
NAD-dependent deacetylase sirtuin-1 (SIRT1)	DTT	SIRT1	7.82E-01	-0.16	-0.27

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Design, synthesis, and biological evaluation of sirtinol analogues as class III histone/protein deacetylase (Sirtuin) inhibitors. J Med Chem. 2005 Dec 1;48(24):7789-95.