Details of the Drug

General Information of Drug (ID: DMQSC21)

Drug Name
(S)-DHPA
Synonyms
S-Dihydroxypropyladenine; (S)-9-(2,3-Dihydroxypropyl)adenine; (S)-DHPA; 9-D-(2,3-Dihydroxypropyl)adenine; 54262-83-8; BRN 0990757; (2s)-3-(6-amino-9h-purin-9-yl)propane-1,2-diol; (2S)-3-(6-aminopurin-9-yl)propane-1,2-diol; (S)-3-(6-Amino-9H-purin-9-yl)-1,2-propanediol; 1,2-Propanediol, 3-(6-amino-9H-purin-9-yl)-, (S)-; 9-(S)-(2,3-Dihydroxypropyl)adenine; AC1Q4VGK; DHPA, (S)-DHPA; AC1L2JB5; 5-26-16-00201 (Beilstein Handbook Reference); SCHEMBL936286; CHEMBL494759; CTK5A0230; 9-(1,2-dihydroxypropyl)adenine; ZINC370772
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 209.21
Logarithm of the Partition Coefficient (xlogp) -1.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C8H11N5O2
IUPAC Name
(2S)-3-(6-aminopurin-9-yl)propane-1,2-diol
Canonical SMILES
C1=NC(=C2C(=N1)N(C=N2)C[C@@H](CO)O)N
InChI
InChI=1S/C8H11N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)1-5(15)2-14/h3-5,14-15H,1-2H2,(H2,9,10,11)/t5-/m0/s1
InChIKey
GSLQFBVNOFBPRJ-YFKPBYRVSA-N
Cross-matching ID
PubChem CID
73124
ChEBI ID
CHEMBL494759
CAS Number
54262-83-8
TTD ID
D02XPR
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Myc proto-oncogene protein (MYC) OTPV5LUK MYC_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 8-Bromo-9-alkyl adenine derivatives as tools for developing new adenosine A2A and A2B receptors ligands. Bioorg Med Chem. 2009 Apr 1;17(7):2812-22.
2 Alpha anomer of 5-aza-2'-deoxycytidine down-regulates hTERT mRNA expression in human leukemia HL-60 cells. Biochem Pharmacol. 2008 Feb 15;75(4):965-72. doi: 10.1016/j.bcp.2007.10.018. Epub 2007 Oct 22.