UCSF

ZINC23360571

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 30th, 2008 31 Yes

Popular Name: N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methyl-2-furyl)pyrimidin-4-yl]-2-[(3S)-3-ethylaminopyrrolidin-1 N-[6-(3,5-dimethylpyrazol-1-yl)-…

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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) 2.40 8.37 -53.82 3 9 1 106 424.529 7 ↓
Hi High (pH 8-9.5) 2.22 9.97 -98.03 3 9 1 113 424.529 7 ↓
Hi High (pH 8-9.5) 2.22 7.53 -69.14 2 9 0 112 423.521 7 ↓
Hi High (pH 8-9.5) 2.22 8.8 -39.63 2 9 0 109 423.521 7 ↓
Mid Mid (pH 6-8) 2.40 9.66 -51.78 3 9 1 102 424.529 7 ↓
Lo Low (pH 4.5-6) 2.40 10.85 -127.65 4 9 2 107 425.537 7 ↓

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 370 0.29 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 37 0.34 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 420 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 370 0.29 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 37 0.34 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 2.5 0.39 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 420 0.29 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 370 0.29 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 37 0.34 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 2.5 0.39 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 420 0.29 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
Voltage gated Potassium channels

Rings

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