Details of the Drug

General Information of Drug (ID: DMO6BA0)

Drug Name
3-DEAZAADENOSINE
Synonyms Cc3Ado; BW-91Y78; 3DZA; 4-Amino-1-beta-D-ribofuranosyl-1H-imidazo[4,5-c]pyridine
Indication
Disease Entry ICD 11 Status REF
Arthritis FA20 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 266.25
Logarithm of the Partition Coefficient (xlogp) -1.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C11H14N4O4
IUPAC Name
(2R,3R,4S,5R)-2-(4-aminoimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Canonical SMILES
C1=CN=C(C2=C1N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI
InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1
InChIKey
DBZQFUNLCALWDY-PNHWDRBUSA-N
Cross-matching ID
PubChem CID
23190
CAS Number
6736-58-9
UNII
037V4520IY
DrugBank ID
DB04546
TTD ID
D0I7TN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
AdoHcy hydrolase (SAHase) TTANY71 NOUNIPROTAC Modulator [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Caspase-3 (CASP3) OTIJRBE7 CASP3_HUMAN Gene/Protein Processing [3]
Myc proto-oncogene protein (MYC) OTPV5LUK MYC_HUMAN Gene/Protein Processing [3]
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: 5115).
2 Anti-HIV-1 activity of 3-deaza-adenosine analogs. Inhibition of S-adenosylhomocysteine hydrolase and nucleotide congeners. Eur J Biochem. 2003 Sep;270(17):3507-17.
3 Induction of apoptosis in human leukemia cells by 3-deazaadenosine is mediated by caspase-3-like activity. Exp Mol Med. 2000 Dec 31;32(4):197-203. doi: 10.1038/emm.2000.32.