Details of the Drug

General Information of Drug (ID: DMS6X1I)

Drug Name
DEOXYADENOSINE
Synonyms
CHEMBL416340; 9H-Purin-6-amine, 9-(2-deoxy-.beta.-D-ribofuranosyl)-; 9-(2-deoxypentofuranosyl)-9H-purin-6-amine; .beta.-D-erythro-Pentofuranoside, adenine-9 2-deoxy-; .beta.-D-Ribofuranose,2-dideoxy-; 9H-Purin-6-amine, 9-(2-deoxy-.beta.-D-erythro-pentofuranosyl)-; SR-01000397552; 13276-53-4; dAdo
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 251.24
Logarithm of the Partition Coefficient (xlogp) -0.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C10H13N5O3
IUPAC Name
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Canonical SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)O
InChI
InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
InChIKey
OLXZPDWKRNYJJZ-RRKCRQDMSA-N
Cross-matching ID
PubChem CID
13730
ChEBI ID
CHEBI:17256
CAS Number
958-09-8
TTD ID
D0E0OJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenylate cyclase (ADCY) TT2QM9D NOUNIPROTAC Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cyclin-dependent kinase inhibitor 1 (CDKN1A) OTQWHCZE CDN1A_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis of 2',5'-dideoxy-2-fluoroadenosine and 2',5'-dideoxy-2,5'-difluoroadenosine: potent P-site inhibitors of adenylyl cyclase. J Med Chem. 2004 Feb 26;47(5):1207-13.
2 Utilization of CDKN1A/p21 gene for class discrimination of DNA damage-induced clastogenicity. Toxicology. 2014 Jan 6;315:8-16. doi: 10.1016/j.tox.2013.10.009. Epub 2013 Nov 6.