Details of the Drug

General Information of Drug (ID: DMIUCSW)

Drug Name

Cyclohexyl-(9-methyl-9H-purin-6-yl)-amine

Synonyms

CHEMBL95332; 109292-93-5; 9H-Purin-6-amine, N-cyclohexyl-9-methyl-; N6-Cyclohexyl-9-methyladenine; Cyclohexyl-(9-methyl-9H-purin-6-yl)-amine; ACMC-20mc61; SCHEMBL14564552; CTK0D5868; DTXSID10576963; BDBM50009683; 6-Cyclohexylamino-9-methyl-9H-purine; AKOS030562210

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)

231.3

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C12H17N5
IUPAC Name: N-cyclohexyl-9-methylpurin-6-amine
Canonical SMILES: CN1C=NC2=C(N=CN=C21)NC3CCCCC3
InChI: InChI=1S/C12H17N5/c1-17-8-15-10-11(13-7-14-12(10)17)16-9-5-3-2-4-6-9/h7-9H,2-6H2,1H3,(H,13,14,16)
InChIKey: YWCWGJZQICOVCA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 15693939
CAS Number: 109292-93-5
TTD ID: D08VXF

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.