Details of the Drug

General Information of Drug (ID: DMWJNFC)

Drug Name

(9-Methyl-9H-purin-6-yl)-phenyl-amine

Synonyms

CHEMBL321749; 9H-Purin-6-amine, 9-methyl-N-phenyl-; (9-Methyl-9H-purin-6-yl)-phenyl-amine; SCHEMBL6660171; ZINC4055; 6-Phenylamino-9-methyl-9H-purine; BDBM50009703; 84602-82-4

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)

225.25

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C12H11N5
IUPAC Name: 9-methyl-N-phenylpurin-6-amine
Canonical SMILES: CN1C=NC2=C(N=CN=C21)NC3=CC=CC=C3
InChI: InChI=1S/C12H11N5/c1-17-8-15-10-11(13-7-14-12(10)17)16-9-5-3-2-4-6-9/h2-8H,1H3,(H,13,14,16)
InChIKey: STTSYIXNIOADQX-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 13439250
TTD ID: D0D8WN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A1 receptor (ADORA1)	TTK25J1	AA1R_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	N6,9-disubstituted adenines: potent, selective antagonists at the A1 adenosine receptor. J Med Chem. 1991 Sep;34(9):2877-82.