Details of the Drug

General Information of Drug (ID: DMP8VM2)

Drug Name

9-Cycloheptyl-9H-adenine

Synonyms

9-cycloheptylpurin-6-amine; 9-cycloheptyl-9h-purin-6-amine; CHEMBL62835; 6961-60-0; 9-Cycloheptyl-9H-adenine; NSC62733; AC1L6KRZ; AC1Q4VH9; CTK5D0614; DTXSID20289678; 6-Amino-9-cycloheptyl-9H-purine; 9-Cycloheptyl-9H-purin-6-ylamine; 9H-Purin-6-amine, 9-cycloheptyl-; BDBM50013702; NSC-62733

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)

2.2

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C12H17N5
IUPAC Name: 9-cycloheptylpurin-6-amine
Canonical SMILES: C1CCCC(CC1)N2C=NC3=C(N=CN=C32)N
InChI: InChI=1S/C12H17N5/c13-11-10-12(15-7-14-11)17(8-16-10)9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H2,13,14,15)
InChIKey: FHZRSYFMJLJWBS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 247678
CAS Number: 6961-60-0
TTD ID: D0V7MX

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.