UCSF

ZINC00028150

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 14 Yes

Popular Name: Phenothiazine Phenothiazine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 92-84-2 , 92-94-2 , [92-84-2]

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) 4.01 7.11 -6.01 1 1 0 16 199.278 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 181 - 183 Enamine Building Blocks
MP 181...183 Enamine Building Blocks
Melting_Point 182-186? Alfa-Aesar
Melting_Point 182-186° Alfa-Aesar
MP 183 TCI
Boiling_Point 235?/21mm Alfa-Aesar
Boiling_Point 235°/21mm Alfa-Aesar
BP [°C] 371 Acros Organics
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Mp [°C] >184 Acros Organics
Purity >98% APIChem
Therapy anthelmintic SMDC Iconix
Target Dopamine Receptor Selleck Chemicals
Patent Database Links EP0775699; EP0805188; EP0902017; EP0985662; EP1074552; EP1241163; EP1569039; EP1686118; EP1867637; EP1950207; US2005009870; US2005080075; US2005080087; US2005132507; US2005187222; US2007208004; US2007234487; WO2005049561; WO2005061483; WO2005085244; WO200 ChEBI
H phrase H302: Harmful if swallowed; H317: May cause an allergic skin reaction; H373: May cause damage to organs through prolonged or repeated exposure if swallowed; H412: Harmful to aquatic life with long lasting effects Acros Organics
H phrase H317: May cause an allergic skin reaction Acros Organics
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sigma Chemical Company; NCC_SUPPLIER_STRUCTURE_ID : P14831 NIH Clinical Collection via PubChem
Target Others Selleck Chemicals
P phrase P280: Wear eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P308 + P313: IF exposed or concerned: Get medical advice/attention Acros Organics
R phrase R22: Harmful if swallowed.; R43: May cause sensitisation by skin contact.; R48/22: Harmful : danger of serious damage to health by prolonged exposure if swallowed.; R52/53: Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic e Acros Organics
R phrase R36/38: Irritating to eyes 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.; S29: Do not empty into drains.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S61: Avoid release to the environment. Refer Acros Organics
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sigma Chemical Company; SUPPLIER_STRUCTURE_ID: P14831 NIH Clinical Collection via PubChem
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-4-E Arachidonate 5-lipoxygenase (cluster #4 Of 6), Eukaryotic Eukaryotes 1400 0.59 Binding ≤ 10μM
PGH1-4-E Cyclooxygenase-1 (cluster #4 Of 6), Eukaryotic Eukaryotes 940 0.60 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 940 0.60 Binding ≤ 10μM
Z50466-4-O Trypanosoma Cruzi (cluster #4 Of 8), Other Other 6000 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 940 0.60 Binding ≤ 1μM
PGH2_RAT P35355 Cyclooxygenase-2, Rat 940 0.60 Binding ≤ 1μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 1400 0.59 Binding ≤ 10μM
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 940 0.60 Binding ≤ 10μM
PGH2_RAT P35355 Cyclooxygenase-2, Rat 940 0.60 Binding ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 6000 0.52 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nicotinamide salvaging
Synthesis of 15-eicosatetraenoic acid derivatives
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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