UCSF

ZINC13818943

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 28 Yes

Popular Name: CVT-3146 CVT-3146

Find On: PubMed — Wikipedia — Google

CAS Number: 313348-27-5

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) -1.27 -3.31 -23.49 6 13 0 186 390.36 4 ↓
Lo Low (pH 4.5-6) -1.27 -2.93 -33.2 7 13 1 188 391.368 4 ↓
Lo Low (pH 4.5-6) -1.27 -7.78 -35.75 7 13 1 188 391.368 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.85e+00 g/l DrugBank-approved

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 290 0.33 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 297 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 290 0.33 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 297 0.33 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 290 0.33 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 297 0.33 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% )