US9138393, 3-Benzyladenine

Details

• Internal ID: 2ebc61b6-6769-458a-aa8b-37b2ead7d2b2
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > 6-aminopurines
• IUPAC Name: 2-benzyl-7H-purin-6-amine
• SMILES (Canonical): C1=CC=C(C=C1)CC2=NC(=C3C(=N2)N=CN3)N
• SMILES (Isomeric): C1=CC=C(C=C1)CC2=NC(=C3C(=N2)N=CN3)N
• InChI: InChI=1S/C12H11N5/c13-11-10-12(15-7-14-10)17-9(16-11)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)
• InChI Key: LHPVTMAMEMZFIJ-UHFFFAOYSA-N
• Popularity: 4,378 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₁N₅
• Molecular Weight: 225.25 g/mol
• Exact Mass: 225.10144537 g/mol
• Topological Polar Surface Area (TPSA): 80.50 Ų
• XlogP: 1.70

Synonyms

• 2-benzyl-7H-purin-6-amine
• SCHEMBL104931
• CHEMBL3913781
• US9144538, 3-Benzyladenine
• BDBM181117

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.19%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.34%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.18%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.17%	95.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.14%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.13%	86.33%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	83.93%	82.86%
CHEMBL2581	P07339	Cathepsin D	83.09%	98.95%
CHEMBL3902	P09211	Glutathione S-transferase Pi	83.01%	93.81%
CHEMBL4447	Q9Y337	Kallikrein 5	81.28%	87.50%
CHEMBL3401	O75469	Pregnane X receptor	80.64%	94.73%

Plants that contains it

• Gerbera jamesonii

Cross-Links

• PubChem: 15986830
• LOTUS: LTS0217864
• wikiData: Q105151895