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MT1

CAT: 0804-HY-111976-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-111976-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
MT1 is a bivalent chemical probe of BET bromodomains, with an IC50 of 0.789 nM for BRD4 (1) [1].
CAS Number
2060573-82-0
UNSPSC
12352005
Target
Epigenetic Reader Domain
Type
Reference compound
Related Pathways
Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/mt1.html
Purity
99.69
Solubility
DMSO : 150 mg/mL (ultrasonic)
Smiles
CC1=NN=C2N1C3=C(C(C4=CC=C(C=C4)Cl)=N[C@H]2CC(NCCOCCOCCOCCOCCOCCOCCOCCNC(C[C@@H]5N=C(C6=C(N7C5=NN=C7C)SC(C)=C6C)C8=CC=C(C=C8)Cl)=O)=O)C(C)=C(C)S3
Molecular Formula
C54H66Cl2N10O9S2
Molecular Weight
1134.20
References & Citations
[1]Minoru Tanaka, et al. Design and characterization of bivalent BET inhibitors. Nat Chem Biol. 2016 Dec;12 (12) :1089-1096.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(6S+6S)-Peg7
CAS Number2060573-82-0
PubChem CID122172644
IUPAC Name2-[(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-[2-[2-[2-[2-[2-[2-[2-[2-[[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]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
Molecular FormulaC54H66Cl2N10O9S2
Molecular Weight1134.2
XLogP5.3
Topological Polar Surface Area265
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count17
Rotatable Bond Count30
Heavy Atom Count77
Formal Charge0
Complexity1750
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@H]4C5=NN=C(N5C6=C(C(=C(S6)C)C)C(=N4)C7=CC=C(C=C7)Cl)C)C8=CC=C(C=C8)Cl)C
InChI
InChI=1S/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44-/m0/s1
InChIKey
JNSLBXJNVHYNNW-CXNSMIOJSA-N
Chemical Structure
2D Structure
2D structure of (6S+6S)-Peg7
CAS: 2060573-82-0
CID: 122172644
Formula: C54H66Cl2N10O9S2
MW: 1134.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1134.2
XLogP35.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count17
Rotatable Bond Count30
Exact Mass1132.3832715
Monoisotopic Mass1132.3832715
Topological Polar Surface Area265 Ų
Heavy Atom Count77
Formal Charge0
Complexity1750
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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