UCSF

ZINC02046906

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2004 14 Yes

Popular Name: (R)-1-(6-Amino-9H-purin-9-yl)propan-2-ol (R)-1-(6-Amino-9H-purin-9-yl)pro…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 14047-27-9 , 14047-28-0 , [14047-28-0]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.03 -4.53 -11.67 3 6 0 89 193.21 2 ↓
Lo Low (pH 4.5-6) -2.84 -4.26 -34.9 4 6 1 91 194.218 2 ↓
Lo Low (pH 4.5-6) 0.03 -4.26 -34.9 4 6 1 91 194.218 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.45e+00 g/l DrugBank-experimental
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3100 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 3100 0.55 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (s) signalling events
NGF-independant TRKA activation

Analogs ( Draw Identity 99% 90% 80% 70% )