Details of the Drug

General Information of Drug (ID: DMONCUL)

Drug Name

9-BENZYL-9H-ADENINE

Synonyms

9-Benzyladenine; 4261-14-7; 9-benzyl-9H-purin-6-amine; N9-Benzyladenine; 9-Benzylaminopurine; ADENINE, 9-BENZYL-; 9-Bap; 9-Benzyl-6-aminopurine; N(sup 9)-Benzyladenine; 9-BENZYL-9H-ADENINE; 9-Benzyl-9H-purin-6-ylamine; 9H-Purin-6-amine, 9-(phenylmethyl)-; CCRIS 6908; SQ 21611; 9-benzylpurin-6-amine; NSC 35649; 9-(Phenylmethyl)-9H-purin-6-amine; CHEMBL266094; 9H-Purin-6-amine,9-(phenylmethyl)-; AC1L2FWA; MLS000660735; SCHEMBL104932; 9-Benzyl-9H-purine-6-amine; CTK4I6467; DTXSID70195371; MRHCSNNEUHXNIC-UHFFFAOYSA-N; HMS2676M21

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)

1.7

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C12H11N5
IUPAC Name: 9-benzylpurin-6-amine
Canonical SMILES: C1=CC=C(C=C1)CN2C=NC3=C(N=CN=C32)N
InChI: InChI=1S/C12H11N5/c13-11-10-12(15-7-14-11)17(8-16-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,13,14,15)
InChIKey: MRHCSNNEUHXNIC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 20262
CAS Number: 4261-14-7
TTD ID: D0S4JI

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]

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

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.