UCSF

ZINC00014479

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 15 Yes

Popular Name: 4-(4-Chlorophenoxy)aniline 4-(4-Chlorophenoxy)aniline

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CAS Numbers: 101-79-1 , [101-79-1]

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) 3.45 5.79 -3.87 2 2 0 35 219.671 2 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 100-103? Alfa-Aesar
Melting_Point 100-103° Alfa-Aesar
MP 101 TCI
MP 101° Oakwood Chemical
MP 101°C Fluorochem
BP 205 / 12 TCI
Purity 97% Fluorochem
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-6-E Monoamine Oxidase A (cluster #6 Of 8), Eukaryotic Eukaryotes 7720 0.48 Binding ≤ 10μM
AOFB-6-E Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic Eukaryotes 7240 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 7720 0.48 Binding ≤ 10μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 7240 0.48 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% )