UCSF

ZINC00602092

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 29 Yes

Popular Name: 9-Chloro-2-(2-furanyl)-5-[(phenylacety)amino][1,2,4]-triazolo[1,5-c] quinazoline 9-Chloro-2-(2-furanyl)-5-[(pheny…

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CAS Number: 183721-15-5

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) 4.38 13.23 -14.64 1 7 0 85 403.829 4 ↓
Hi High (pH 8-9.5) 4.57 11.77 -46.64 0 7 -1 92 402.821 4 ↓

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 53 0.35 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 52 0.35 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 305 0.31 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 10.3 0.39 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.65 0.44 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 305 0.31 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 10.3 0.39 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.65 0.44 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.65 0.44 Functional ≤ 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

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