Details of the Drug

General Information of Drug (ID: DM9ZVJ7)

Drug Name

TENELLONE B

Synonyms

Tenellone B; CHEMBL515063

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

424.5

Topological Polar Surface Area (xlogp)

4.9

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C25H28O6
IUPAC Name: 6-hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-enyl)benzaldehyde
Canonical SMILES: CC1=CC(=C2C(=C1)OCC(O2)C(C)(C)O)C(=O)C3=C(C=CC(=C3C=O)O)CC=C(C)C
InChI: InChI=1S/C25H28O6/c1-14(2)6-7-16-8-9-19(27)18(12-26)22(16)23(28)17-10-15(3)11-20-24(17)31-21(13-30-20)25(4,5)29/h6,8-12,21,27,29H,7,13H2,1-5H3
InChIKey: DYNXQZCWMXLZCW-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
cGMP-dependent protein kinase (cGK)	TTZC6DR	KGP1_HUMAN; KGP2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Tenellones A and B from a Diaporthe sp.: two highly substituted benzophenone inhibitors of parasite cGMP-dependent protein kinase activity. J Nat Prod. 2005 Apr;68(4):611-3.
2	Non-glycosidic/non-aminoalkyl-substituted indolocarbazoles as inhibitors of protein kinase C, Bioorg. Med. Chem. Lett. 3(10):1959-1964 (1993).
3	Structural analysis of ARC-type inhibitor (ARC-1034) binding to protein kinase A catalytic subunit and rational design of bisubstrate analogue inhi... J Med Chem. 2009 Jan 22;52(2):308-21.