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MS645

CAT: 0931-T12113-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T12113-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2250091-96-2
Target
Epigenetic Reader Domain
Related Pathways
Chromatin/Epigenetic
Bioactivity
MS645 is an inhibitor of bromodomain-containing protein 4 (BRD4) with a Ki of 18.4 nM for BRD4-BD1/BD2.
Smiles
Cc1nnc2[C@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]3N=C(c4c(C)c(C)sc4-n4c(C)nnc34)c3ccc(Cl)cc3)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1
Molecular Formula
C48H54Cl2N10O2S2
Molecular Weight
938.04
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N,N'-(decane-1,10-diyl)bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide}
CAS Number2250091-96-2
PubChem CID137349088
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-[10-[[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]decyl]acetamide
Molecular FormulaC48H54Cl2N10O2S2
Molecular Weight938.0
XLogP10
Topological Polar Surface Area201
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count17
Heavy Atom Count64
Formal Charge0
Complexity1520
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCCCCCCCCCNC(=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/C48H54Cl2N10O2S2/c1-27-29(3)63-47-41(27)43(33-15-19-35(49)20-16-33)53-37(45-57-55-31(5)59(45)47)25-39(61)51-23-13-11-9-7-8-10-12-14-24-52-40(62)26-38-46-58-56-32(6)60(46)48-42(28(2)30(4)64-48)44(54-38)34-17-21-36(50)22-18-34/h15-22,37-38H,7-14,23-26H2,1-6H3,(H,51,61)(H,52,62)/t37-,38-/m0/s1
InChIKey
VFGPQYYCEGAFLY-UWXQCODUSA-N
Chemical Structure
2D Structure
2D structure of N,N'-(decane-1,10-diyl)bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide}
CAS: 2250091-96-2
CID: 137349088
Formula: C48H54Cl2N10O2S2
MW: 938.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight938.0
XLogP310
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count17
Exact Mass936.3249687
Monoisotopic Mass936.3249687
Topological Polar Surface Area201 Ų
Heavy Atom Count64
Formal Charge0
Complexity1520
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

Alternative Products

CatalogName
BA4696-5MS645

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