SGC0946   

GtoPdb Ligand ID: 7020

Compound class: Synthetic organic
Comment: SGC0946 is a brominated analogue of EPZ004777 and is a DOT1L inhibitor [1]. This is a compound from the Structural Genomics Consortium's (SGC) Epigenetics Probes Collection.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 5
Rotatable bonds 12
Topological polar surface area 150.79
Molecular weight 617.23
XLogP 4.09
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(Nc1ccc(cc1)C(C)(C)C)NCCCN(C(C)C)CC1OC(C(C1O)O)n1cc(c2c1ncnc2N)Br
Isomeric SMILES O=C(Nc1ccc(cc1)C(C)(C)C)NCCCN(C(C)C)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)Br
InChI InChI=1S/C28H40BrN7O4/c1-16(2)35(12-6-11-31-27(39)34-18-9-7-17(8-10-18)28(3,4)5)14-20-22(37)23(38)26(40-20)36-13-19(29)21-24(30)32-15-33-25(21)36/h7-10,13,15-16,20,22-23,26,37-38H,6,11-12,14H2,1-5H3,(H2,30,32,33)(H2,31,34,39)/t20-,22-,23-,26-/m1/s1
InChI Key IQCKJUKAQJINMK-HUBRGWSESA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-[3-[[(2R,3S,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
Database Links
ChEMBL Ligand CHEMBL3087498
GtoPdb PubChem SID 178103599
PubChem CID 56962337
RCSB PDB Ligand AW2
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SynPHARM 79342 (in complex with DOT1 like histone lysine methyltransferase)

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Tocris
SGC 0946
Cat. No. 4541