UCSF

ZINC22467690

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 16th, 2008 10 Yes

Popular Name: 1,4-Diazabicyclo[4.4.0]decane 1,4-Diazabicyclo[4.4.0]decane

Find On: PubMed — Wikipedia — Google

CAS Numbers: 113570-68-6 , 1354911-18-4 , 150208-67-6 , 4430-75-5 , 635303-45-6 , [1354911-18-4] , [4430-75-5]

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) 0.53 1.72 -36.96 2 2 1 20 141.238 0 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 68-72?/3mm Alfa-Aesar
Boiling_Point 68-72°/3mm Alfa-Aesar
BP 84°/12 Torr Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Fluorochem
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT6R-1-E Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 5 1.16 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 5 1.16 Binding ≤ 1μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 5 1.16 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (s) signalling events
Serotonin receptors

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