Details of the Drug

General Information of Drug (ID: DMMITAJ)

Drug Name

8-cyclopentyltheophylline

Synonyms

8-Cyclopentyl-1,3-dimethylxanthine; 8-cyclopentyltheophylline; 35873-49-5; 8-Cyclopentyl theophylline; UNII-U7PWT4CPL5; U7PWT4CPL5; 8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione; NSC 101806; BRN 1133199; Xanthine, 8-cyclopentyl-1,3-dimethyl-; Theophylline, 8-cyclopentyl-; CHEMBL106265; 8-Cyclopentyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione; 1,3-dimethyl-8-cyclopentylxanthine; Spectrum_000351; Lopac-C-102; AC1Q6LAU; AC1L1CIO; Spectrum4_000760; Spectrum2_001734; Spectrum5_001769; Spectrum3_000658; NCIOpen2_006919; Lopac0_000391

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

248.28

Logarithm of the Partition Coefficient (xlogp)

1.6

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C12H16N4O2
IUPAC Name: 8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione
Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3CCCC3
InChI: InChI=1S/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14)
InChIKey: SCVHFRLUNIOSGI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 1917
ChEBI ID: CHEBI:109538
CAS Number: 35873-49-5
TTD ID: D0L5JL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A1 receptor (ADORA1)	TTK25J1	AA1R_HUMAN	Antagonist	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
cAMP-dependent protein kinase type II-alpha regulatory subunit (PRKAR2A)	OTZ7P17Z	KAP2_HUMAN	Post-Translational Modifications	[3]
NAD-dependent protein deacetylase sirtuin-1 (SIRT1)	OTAYZMOY	SIR1_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 385).
2	Thermodynamics of full agonist, partial agonist, and antagonist binding to wild-type and mutant adenosine A1 receptors. Biochem Pharmacol. 1998 Dec 1;56(11):1437-45.
3	Resveratrol improves hepatic steatosis by inducing autophagy through the cAMP signaling pathway. Mol Nutr Food Res. 2015 Aug;59(8):1443-57. doi: 10.1002/mnfr.201500016. Epub 2015 May 28.