UCSF

ZINC23360517

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 30th, 2008 29 Yes

Popular Name: N-[2-(5-methyl-2-furyl)-6-(5-methylpyrazol-1-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide N-[2-(5-methyl-2-furyl)-6-(5-met…

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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) 1.79 8.82 -47.01 2 9 1 94 396.475 5 ↓
Hi High (pH 8-9.5) 1.79 6.41 -18.9 1 9 0 92 395.467 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 390 0.31 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 14 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 390 0.31 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 14 0.38 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 390 0.31 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 14 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

No pre-computed analogs available. Try a structural similarity search.