UCSF

ZINC19875505

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 12th, 2008 13 Yes

Popular Name: (S)-N-(2-Propynyl)-2,3-dihydroinden-1-amine (S)-N-(2-Propynyl)-2,3-dihydroin…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 136236-51-6 , 1506-18-9 , 161735-79-1 , 185517-74-2 , 1875-50-9 , [185517-74-2]

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) 2.10 5.45 -4.82 1 1 0 12 171.243 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 178 - 180 Enamine Building Blocks
MP 178...180 Enamine Building Blocks
ALOGPS_SOLUBILITY 2.49e-02 g/l DrugBank-experimental
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-1-E Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic Eukaryotes 14 0.85 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 14 0.85 Binding ≤ 1μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 14 0.85 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2

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