UCSF

ZINC02564446

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 13 Yes

Popular Name: (1-phenylpropan-2-yl)(prop-2-yn-1-yl)amine hydrochloride (1-phenylpropan-2-yl)(prop-2-yn-…

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CAS Numbers: 18913-84-3 , 2588-96-7 , 56862-28-3

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) 2.39 7.09 -35.19 2 1 1 17 174.267 4 ↓
Mid Mid (pH 6-8) 2.39 6.05 -3.24 1 1 0 12 173.259 4 ↓

Vendor Notes

Note Type Comments Provided By
MP 179 - 181 Enamine Building Blocks
MP 179...181 Enamine Building Blocks
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-1-E Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic Eukaryotes 320 0.70 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFB_RAT P19643 Monoamine Oxidase B, Rat 320 0.70 Binding ≤ 1μM
AOFB_RAT P19643 Monoamine Oxidase B, Rat 320 0.70 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% )