Details of the Drug

General Information of Drug (ID: DMDFPGB)

Drug Name
2'-Me-CCPA
Synonyms 2'methyl-2-chloro-N6-cyclopentyladenosine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 383.8
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C16H22ClN5O4
IUPAC Name
(2R,3R,4R,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
Canonical SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)Cl)NC4CCCC4)CO)O)O
InChI
InChI=1S/C16H22ClN5O4/c1-16(25)11(24)9(6-23)26-14(16)22-7-18-10-12(19-8-4-2-3-5-8)20-15(17)21-13(10)22/h7-9,11,14,23-25H,2-6H2,1H3,(H,19,20,21)/t9-,11-,14-,16-/m1/s1
InChIKey
MMPAUXMIDJWGFO-ROMFRFKVSA-N
Cross-matching ID
PubChem CID
10475082
CAS Number
205171-12-6
TTD ID
D0H9EY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) 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: 5591).
2 2'-C-Methyl analogues of selective adenosine receptor agonists: synthesis and binding studies. J Med Chem. 1998 May 7;41(10):1708-15.