Details of the Drug

General Information of Drug (ID: DMCE1SU)

Drug Name

(2-Chloro-9-methyl-9H-purin-6-yl)-phenyl-amine

Synonyms

CHEMBL98779; (2-Chloro-9-methyl-9H-purin-6-yl)-phenyl-amine; 2-chloro-9-methyl-N6-phenyladenine; 135394-17-1; SCHEMBL183230; DBTWDYPKBBODMU-UHFFFAOYSA-N; BDBM50009679; 2-Chloro-9-methyl-N-phenyl-9H-purin-6-amine

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)

259.69

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C12H10ClN5
IUPAC Name: 2-chloro-9-methyl-N-phenylpurin-6-amine
Canonical SMILES: CN1C=NC2=C(N=C(N=C21)Cl)NC3=CC=CC=C3
InChI: InChI=1S/C12H10ClN5/c1-18-7-14-9-10(16-12(13)17-11(9)18)15-8-5-3-2-4-6-8/h2-7H,1H3,(H,15,16,17)
InChIKey: DBTWDYPKBBODMU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 15693956
CAS Number: 135394-17-1
TTD ID: D0UM4R

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]

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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.