Details of the Drug

General Information of Drug (ID: DM109IL)

Drug Name

5-Cl-5-deoxy-(+/-)-ENBA

Synonyms

GTPL6560; 5-Cl-5-deoxy-(plusmn)-ENBA; ( )-5'-Chloro-5'-deoxy-ENBA; 2-[6-({bicyclo[2.2.1]heptan-2-yl}amino)-9H-purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol

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)

379.8

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C17H22ClN5O3
IUPAC Name: 2-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol
Canonical SMILES: C1CC2CC1CC2NC3=C4C(=NC=N3)N(C=N4)C5C(C(C(O5)CCl)O)O
InChI: InChI=1S/C17H22ClN5O3/c18-5-11-13(24)14(25)17(26-11)23-7-21-12-15(19-6-20-16(12)23)22-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,24-25H,1-5H2,(H,19,20,22)
InChIKey: PVJGDYDNVNCGBT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 15599147
CAS Number: 103626-26-2
TTD ID: D0G8XJ

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	Agonist	[2]

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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: 6560).
2	N6-Cycloalkyl- and N6-bicycloalkyl-C5'(C2')-modified adenosine derivatives as high-affinity and selective agonists at the human A1 adenosine recept... J Med Chem. 2009 Apr 23;52(8):2393-406.