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]
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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
CAS Number: 54262-83-8
TTD ID: D02XPR

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Myc proto-oncogene protein (MYC)	OTPV5LUK	MYC_HUMAN	Gene/Protein Processing	[2]
Telomerase reverse transcriptase (TERT)	OT085VVA	TERT_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.