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EPZ004777

CAT: 1568-C12626-02Size: 10 mM / 1 mLDry Ice: YesHazardous: No
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CAT#:1568-C12626-02Size:10 mM / 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1338466-77-5
SKU
C12626-5mg
Target
Histone Methyltransferase
Applications
Epigenetics
Smiles
CC (C) N (CCCNC (=O) NC1=CC=C (C=C1) C (C) (C) C) CC2C (C (C (O2) N3C=CC4=C (N=CN=C43) N) O) O
Molecular Formula
C28H41N7O4
Additionnal Information
EPZ004777 is a potent, selective DOT1L inhibitor with IC50 of 0.4 nM in a cell-free assay and demonstrates >1,200-fold selectivity for DOT1L over all other tested PMTs. EPZ004777 induces apoptosis.
Storage Conditions
2 years -80 in solvent

Chemical Information

Epz004777

1-[3-[[(2R,3S,4R,5R)-5-(4-amino-7-pyrrolo[2,3-d]pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea is a N-glycosyl compound.

CAS Number1338466-77-5
PubChem CID56962336
IUPAC Name1-[3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
Molecular FormulaC28H41N7O4
Molecular Weight539.7
XLogP2.4
Topological Polar Surface Area151
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count39
Formal Charge0
Complexity788
SMILES
CC(C)N(CCCNC(=O)NC1=CC=C(C=C1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC4=C(N=CN=C43)N)O)O
InChI
InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21-,22-,23-,26-/m1/s1
InChIKey
WXRGFPHDRFQODR-ICLZECGLSA-N
Chemical Structure
2D Structure
2D structure of Epz004777
CAS: 1338466-77-5
CID: 56962336
Formula: C28H41N7O4
MW: 539.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight539.7
XLogP32.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass539.32200281
Monoisotopic Mass539.32200281
Topological Polar Surface Area151 Ų
Heavy Atom Count39
Formal Charge0
Complexity788
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
A4170-5EPZ004777
B1581-5EPZ004777 HCl
FFC31603-01Epz004777 hydrochloride
A12983-50EPZ004777 50mg
A12983-1EPZ004777 1mg
GTR19273969-01EPZ004777 formate

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