Details of the Drug

General Information of Drug (ID: DM95A4Z)

Drug Name

[125I]APNEA

Synonyms

CHEMBL326958; 2-[6-[2-(4-aminophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol; [3H]N6-2-(4-Aminophenyl)ethyladenosine; AC1L1I2P; AC1Q4Y3F; Lopac0_000118; GTPL417; GTPL462; ChEMBL_198532; SCHEMBL16585344; HMS3260G18; n-[2-(4-aminophenyl)ethyl]-9-pentofuranosyl-9h-purin-6-amine; Tox21_500118; BDBM50037785; LP00118; CCG-204213; NCGC00260803-01; NCGC00093612-03; NCGC00015017-04; NCGC00093612-02; NCGC00093612-01; NCGC00015017-05; NCGC00015017-03; NCGC00015017-02; [3H]N6-2-(4-aminophenyl)ethyladenosine

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)

386.4

Logarithm of the Partition Coefficient (xlogp)

0.9

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C18H22N6O4
IUPAC Name: 2-[6-[2-(4-aminophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Canonical SMILES: C1=CC(=CC=C1CCNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O)N
InChI: InChI=1S/C18H22N6O4/c19-11-3-1-10(2-4-11)5-6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(27)14(26)12(7-25)28-18/h1-4,8-9,12,14-15,18,25-27H,5-7,19H2,(H,20,21,22)
InChIKey: XTPOZVLRZZIEBW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4397
TTD ID: D0U6NZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_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: 462).
2	Molecular cloning and characterization of an adenosine receptor: the A3 adenosine receptor. Proc Natl Acad Sci U S A. 1992 Aug 15;89(16):7432-6.