UCSF

ZINC01555429

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 16 Yes

Popular Name: trans,trans-1,4-Diphenylbuta-1,3-diene trans,trans-1,4-Diphenylbuta-1,3…

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CAS Numbers: 538-81-8 , 886-65-7

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) 5.01 2.53 -3.79 0 0 0 0 206.288 3 ↓

Vendor Notes

Note Type Comments Provided By
mp 138 - 143 MolMall (formerly Molecular Diversity Preservation International)
Mp [°C] 151 - 154 Acros Organics
Melting_Point 151-154? Alfa-Aesar
Melting_Point 151-154° Alfa-Aesar
MP 152 TCI
BP [°C] 350 Acros Organics
Boiling_Point 350?/720mm Alfa-Aesar
Boiling_Point 350°/720mm Alfa-Aesar
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H335: May cause respiratory irritation; H319: Causes serious eye irritation Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
Hazard XI: Irritant Acros Organics

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 600 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 600 0.54 Binding ≤ 1μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 600 0.54 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% )