Details of the Drug

General Information of Drug (ID: DMO17J0)

Drug Name

9-Phenylethyl-9H-adenine

Synonyms

9-Phenethyladenine; CHEMBL445696; 7051-86-7; 9-Phenylethyl-9H-adenine; NSC211638; AC1L7EWL; Maybridge3_003004; 9-phenethylpurin-6-amine; 9-(2-phenylethyl)adenine; MLS001181918; SCHEMBL1230786; 6-Amino-9-phenethyl-9H-purine; DTXSID10309298; MolPort-002-902-800; ZINC158322; HMS1439I12; HMS2852H03; BDBM50257097; CCG-51741; AKOS012923591; NSC-211638; MCULE-7488166280; IDI1_014391; SMR000567667

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)

239.28

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C13H13N5
IUPAC Name: 9-(2-phenylethyl)purin-6-amine
Canonical SMILES: C1=CC=C(C=C1)CCN2C=NC3=C(N=CN=C32)N
InChI: InChI=1S/C13H13N5/c14-12-11-13(16-8-15-12)18(9-17-11)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,14,15,16)
InChIKey: MALQBKDZBRRFOM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 309375
CAS Number: 7051-86-7
TTD ID: D0E2FV

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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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.