ZINC5133329 (Iph)

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Added Available Since Mwt logP Heavy Atoms Tranche Download
2006-01-23 In-Stock 2015-08-07 94.113 1.392 7 ADAA
ZINC5133329
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Available 3D Representations

pH range Net
charge		 H-bond
donors		 H-bond
acceptors		 tPSA Ų Rotatable
bonds		 Apolar
desolvationkcal/mol		 Polar
desolvationkcal/mol		 Download
Reference 0 1 1 20 0 1.63 -3.72
255 Items Total

Vendors (49 Total)

Molport
Bioactive Toronto Research Chemicals
Building Blocks Alfa-Aesar
Building Blocks Frontier Scientific Services BB
Building Blocks Matrix Scientific
Building Blocks Molport BB
Building Blocks Sigma Aldrich (Building Blocks)
A2Z Synthesis
Bioactive Apollo Scientific Bioactives
Chem-Impex International
  • 1698
Oakwood Chemical
Otava
Building Blocks A2Z BB
Building Blocks Acros Organics
Building Blocks AK Scientific
Building Blocks Alfa Chemistry
Building Blocks AstaTech
Building Blocks Bide Pharmatech BB
Building Blocks BioSynth
Building Blocks BOC Sciences BB
Building Blocks Chemik Building Blocks
Building Blocks Curpys Building Blocks
  • CUR-0014170
Building Blocks FineTech
Building Blocks Heteroz
Building Blocks Innovapharm Building Blocks
  • BBS-00004229
Building Blocks Lab Seeker Building Blocks
  • SC-26791
  • SC-70023
  • SC-72823
Building Blocks Life Chemicals Building Blocks
Building Blocks Molepedia
Building Blocks Nanjing Kaimubo Pharmatech
Building Blocks SpiroChem
Building Blocks StruChem BB
  • SC-26791
  • SC-70023
  • SC-72823
Building Blocks Tetrahedron Building Blocks
Building Blocks W&J PharmaChem
  • 50A441354
  • 50A919590
Building Blocks WuXi AppTec Building Blocks
AKOS
1717 CheMall Corporation
  • HE036135
  • HE039170
  • HE040911
  • HE043037
  • HE046821
  • HE048873
  • HE052118
  • HE052366
  • HE060060
  • HE060695
  • HE062346
  • HE240980
  • HE328990
  • HE333723
  • HE395186
  • HE395188
  • LP010206
  • OR011253
  • OR022756
  • OR025465
  • OR027665
  • OR034257
  • OR037090
  • OR037397
  • OR038026
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  • OR050923
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  • OR055253
  • OR056218
  • OR057689
  • OR059654
  • OR060255
  • OR060360
  • OR065399
  • OR067164
  • OR068094
  • OR069430
  • OR069661
  • OR072842
  • OR074352
  • OR192502
  • OR192656
  • OR192813
  • OR195865
  • OR199575
  • OR200028
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  • OR215556
  • OR215827
  • OR222975
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  • OR224688
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  • OR228838
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  • OR233235
  • OR236554
  • OR240403
  • OR240656
  • OR242620
  • OR250721
  • OR251051
  • OR252953
  • OR255878
  • OR258191
  • OR259932
  • OR261786
  • OR262368
  • OR268148
  • OR268570
  • OR269136
  • OR270379
  • OR271567
  • OR284244
  • OR285261
  • OR288598
  • OR297907
  • OR297908
  • OR307222
  • OR311683
  • OR313990
  • OR316570
  • OR321727
  • OR321836
  • OR321910
  • OR327048
  • OR327829
  • OR331139
  • OR341567
  • OR350735
  • OR355118
  • OR365283
  • OR382378
Ambinter
eMolecules
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Wonderchem
Building Blocks Angene BB Make-on-demand
Building Blocks Angene Building Blocks
Building Blocks eMolecules Building Blocks
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Building Blocks Lab Network Building Blocks
  • LN00194937
  • LN01303356
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  • LN01313582
  • LN01376125
  • LN02124704
  • LN02125262
Building Blocks Molcore
Building Blocks Otava Building Blocks
Building Blocks StruChem BB make-on-demand
  • SC-70023
51 Items Total

Annotated Catalogs (33 Total)

MLSMR
Bioactive SMDC Iconix
Building Blocks Element Store BB
BindingDB.org
Bioactive Biocyc via PubChem
  • PHENOL
CCP W191G binders
  • MFCD00002143
Bioactive ChEBI
ChEMBL20
ChEMBL 21
ChEMBL23
In Man ChEMBL DrugStore
Bioactive DrugBank All
World Drugs DrugBank-approved
Bioactive DrugBank-experimental
FDA Approved Drugs DrugBank FDA only
FDA-approved drugs (via DSSTOX)
Endogenous Human Metabolites Metabolites Bioactive Gut metabolites (EFI)
Natural Products In Man HMDB Toxin
In Man Human Metabolome Database
Bioactive KEGG-C via PubChem
In Man KEGG-D via PubChem
Bioactive KEGG via PubChem
L99A/M102Q binders
  • PHENOL
L99A non-binders
  • PHENOL
Bioactive Protein Databank
  • IPH
In Man Serum Metabolome
SMDC Public
In Man SMPDB Small Molecule Pathway Database
Sweetlead
  • SW00053
Natural Products Bioactive TCM Database @ Taiwan
  • 26335
  • tcm03_006770
Bioactive TTD Experimental
UNPD
  • UNPD176645
  • UNPD196235
In Man Urine Metabolome
31 Total Observations

Activities based on ChEMBL 20

Gene Name Class / Organism pKi (L.E.) Observations
CA4: Carbonic anhydrase 4 enzyme / enzyme-other (E) 5.02 (1.00) 4
CA9: Carbonic anhydrase 9 enzyme / lyase (E) 5.06 (1.01) 7
CA3: Carbonic anhydrase 3 enzyme / lyase (E) 5.57 (1.11) 4
CA12: Carbonic anhydrase 12 enzyme / lyase (E) 5.04 (1.01) 7
CA2: Carbonic anhydrase 2 enzyme / lyase (E) 5.26 (1.05) 9
Run SEA

SEA Predictions based on ChEMBL 20

Gene Description Target Class P-Value Max Tc
CA Alpha carbonic anhydrase Unclassified / unclassified 0 58
LSDA Lignostilbene alpha, beta-dioxygenase enzyme / enzyme-other 0 40
H9TVJ1_CHISP TyR1 membrane receptor / GPCR-A 42 32
MDLA Mandelate racemase enzyme / enzyme-other 46 30
Find All

Interesting Analogs

Scaffold of this compound

ZINC5133329

ZINC5133329

103668766 ZINC103668766

Sources of Ambiguity Find More

Substance Rings

benzene

Molecular Patterns (Warnings, etc.)

No patterns have been identified.

View All 9 References

Doc Year Journal Volume Issue Pages Link
72322 2013 Bioorg. Med. Chem. 21 6 1489–1494 23010455
72091 2013 Bioorg. Med. Chem. Lett. 23 3 715–719 23265898
72092 2013 Bioorg. Med. Chem. Lett. 23 3 740–743 23265903
76214 2013 Bioorg. Med. Chem. Lett. 23 24 6759–6763 24189056
55435 2011 Bioorg. Med. Chem. 19 4 1381–1389 21282059

View All 8 Clinical Trials

Trial ID Title Status Phase Start Date Condition(s) Drug(s)
NCT02021474 A Multicenter, Randomized, Double-blind, Placebo-controlled Trial to Assess the Efficacy and Safety of Subcutaneous Histamine Dihydrochloride for Migraine Prophylaxis Not yet recruiting Phase 2 Sep 2015
Migraine Prophylaxis
Histamine Dihydrochloride
Subcutaneous placebo (Evan's solution = phenol 0.4%, isotonic sodium chloride).
NCT01989897 Effect of HSA or Saline Diluent on Immunotherapy Extract Stability as Determined by Graded ID Skin Tests Recruiting Phase 1/Phase 2 Mar 2013
Allergic Rhinitis
saline with 1mg/ml Histamine base
diluent, saline with HSA--phenol
NCT01496521 Chemoprevention of Esophageal Squamous Cell Carcinoma (ESCC) With Aspirin and Tea Polyphenols Not yet recruiting Phase 3 Jan 2012
Carcinoma, Squamous Cell
Aspirin
Tea Polyphenols
NCT01468415 Efficiency Comparison Between Methylprednisolone and Phenol 8% Treatment Using a Trans Sacral Approach - on Lower Back Pain and Limbs Recruiting Phase 1 Jun 2011
Back Pain
phenol
NCT01239511 Phase IIb Study of STA-2 in Patients With Chronic Stable Angina Completed Phase 2 Nov 2010
Chronic Stable Angina
green tea polyphenols (STA-2)

Additional Identifiers (Synonyms/CAS Numbers/etc.)

CAS Numbers
ATC Code(s)
WHO Name(s)
Molecule Names
  • PHENOL
  • PHENOLATE SODIUM
Synonyms

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