UCSF

ZINC26179844

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 4th, 2009 12 Yes

Popular Name: 2-[(3-chlorophenyl)methoxy]ethan-1-amine hydrochloride 2-[(3-chlorophenyl)methoxy]ethan…

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CAS Numbers: 1423029-62-2 , 153854-17-2

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) 1.35 3.17 -43.08 3 2 1 37 186.662 4 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-6-E Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic Eukaryotes 5000 0.62 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 5000 0.62 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% )

No pre-computed analogs available. Try a structural similarity search.