UCSF

ZINC01646637

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 11 Yes

Popular Name: 2-Methyl-2-phenylpropan-1-amine 2-Methyl-2-phenylpropan-1-amine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 21404-88-6 , [21404-88-6]

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) 1.89 4.21 -45.06 3 1 1 28 150.245 2 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Matrix Scientific
Purity 97% Fluorochem
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TAAR1-2-E Trace Amine-associated Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 7880 0.65 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TAAR1_HUMAN Q96RJ0 Trace Amine-associated Receptor 1, Human 7880 0.65 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Amine ligand-binding receptors
G alpha (s) signalling events

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