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MM-102 TFA

CAT: 0931-T8768-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T8768-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1883545-52-5
Target
Histone Methyltransferase
Related Pathways
Chromatin/Epigenetic
Purity
0.9978
Bioactivity
MM-102 TFA (HMTase Inhibitor IX TFA) is a potent WDR5/MLL interaction inhibitor with an IC50 of 2.4 nM. This compound prevents the interaction between mixed lineage leukemia 1 (MLL1) and WD Trp-Asp repeat domain 5 (WDR5), inhibiting MLL1 H3K4 histone methyltransferase (HMT) activity and down-regulating H3K4me3, which facilitates the epigenetic reprogramming of porcine somatic cell nuclear transfer embryos.
Smiles
OC(=O)C(F)(F)F.CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NC1(CCCC1)C(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1
Molecular Formula
C37H50F5N7O6
Molecular Weight
783.83
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

MM-102 Tfa
CAS Number1883545-52-5
PubChem CID71520620
IUPAC NameN-[bis(4-fluorophenyl)methyl]-1-[[(2S)-5-(diaminomethylideneamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide;2,2,2-trifluoroacetic acid
Molecular FormulaC37H50F5N7O6
Molecular Weight783.8
Topological Polar Surface Area218
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count16
Heavy Atom Count55
Formal Charge0
Complexity1170
SMILES
CCC(CC)(C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1(CCCC1)C(=O)NC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)NC(=O)C(C)C.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C35H49F2N7O4.C2HF3O2/c1-5-34(6-2,43-29(45)22(3)4)31(47)41-27(10-9-21-40-33(38)39)30(46)44-35(19-7-8-20-35)32(48)42-28(23-11-15-25(36)16-12-23)24-13-17-26(37)18-14-24;3-2(4,5)1(6)7/h11-18,22,27-28H,5-10,19-21H2,1-4H3,(H,41,47)(H,42,48)(H,43,45)(H,44,46)(H4,38,39,40);(H,6,7)/t27-;/m0./s1
InChIKey
ZRKTWBXVGMHWHM-YCBFMBTMSA-N
Chemical Structure
2D Structure
2D structure of MM-102 Tfa
CAS: 1883545-52-5
CID: 71520620
Formula: C37H50F5N7O6
MW: 783.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight783.8
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count16
Exact Mass783.37427315
Monoisotopic Mass783.37427315
Topological Polar Surface Area218 Ų
Heavy Atom Count55
Formal Charge0
Complexity1170
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

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HY-12220-01MM-102
MBS131121-01MM 102
555880MM-102 TFA

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