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OTX015 - 10mM in DMSO, high purity , CAS No.202590-98-5, Bromodomain and extra-terminal motif (BET) inhibitor
BET bromodomain inhibitor
Basic Description
Synonyms
birabresib | 202590-98-5 | OTX015 | OTX-015 | OTX 015 | MK-8628 | OTX-015 anhydrous | Birabresib [USAN] | Y-803 anhydrous | (S)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(4-hydroxyphenyl)acetamide | OTX015 ANHYDROUS | X40
Specifications & Purity
Moligand™, 10mM in DMSO
Biochemical and Physiological Mechanisms
BET bromodomain inhibitor (IC50values are in the range 92 - 112 nM). Inhibits proliferation and induces apoptosis of leukemia cell linesin vitro. Decreases BRD2, BRD4 and c-MYC protein expression. Orally bioavailable.
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Bromodomain and extra-terminal motif (BET) inhibitor
Product Description
OTX015 is a potent BET bromodomain inhibitor with EC50 ranging from 10 to 19 nM for BRD2, BRD3, and BRD4 in cell-free assays.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Thienodiazepines
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Thienodiazepines
Alternative Parents
Anilides N-arylamides 1,4-diazepines 1-hydroxy-2-unsubstituted benzenoids Chlorobenzenes Aryl chlorides Triazoles Thiophenes Heteroaromatic compounds Secondary carboxylic acid amides Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Thieno-para-diazepine - Anilide - N-arylamide - Halobenzene - Phenol - Para-diazepine - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Benzenoid - Aryl chloride - Monocyclic benzene moiety - Aryl halide - 1,2,4-triazole - Thiophene - Heteroaromatic compound - Azole - Carboxamide group - Ketimine - Secondary carboxylic acid amide - Azacycle - Organic 1,3-dipolar compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Imine - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as thienodiazepines. These are heteropolycyclic containing a thiophene ring fused to a diazepine ring. Thiophene is 5-membered ring consisting of four carbon and one sulfur atoms. Diazepine is a 7-membered ring consisting of five carbon and two nitrogen atoms.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-hydroxyphenyl)acetamide
INCHI
InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1
InChIKey
GNMUEVRJHCWKTO-FQEVSTJZSA-N
Smiles
CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NC4=CC=C(C=C4)O)C5=CC=C(C=C5)Cl)C
Isomeric SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4=CC=C(C=C4)O)C5=CC=C(C=C5)Cl)C
Molecular Weight
491.99
Reaxy-Rn
31169916
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31169916&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Heat Sensitive
Melt Point(°C)
220 °C
Molecular Weight
492.000 g/mol
XLogP3
4.500
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
4
Exact Mass
491.118 Da
Monoisotopic Mass
491.118 Da
Topological Polar Surface Area
121.000 Ų
Heavy Atom Count
34
Formal Charge
0
Complexity
770.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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