UCSF

ZINC03881908

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 15 Yes

Popular Name: 6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline 6,7-dimethoxy-1-methyl-1,2,3,4-t…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 493-48-1 , 5784-74-7 , N/A

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 1.67 4.33 -45.2 2 3 1 35 208.281 2 ↓
Mid Mid (pH 6-8) 1.67 3.08 -6.77 1 3 0 30 207.273 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_SUBSTANCE_COMMENT 2984-97-0 PDSP via PubChem
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
therap antihypertensive MicroSource Spectrum
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 6000 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 6000 0.49 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Enzymatic degradation of dopamine by COMT
Enzymatic degradation of Dopamine by monoamine oxidase
Metabolism of serotonin
Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2
Norepinephrine Neurotransmitter Release Cycle

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