DS-437   Click here for help

GtoPdb Ligand ID: 8395

Synonyms: DS437
Compound class: Synthetic organic
Comment: DS-437 is reported as a dual inhibitor of the protein arginine methyltransferases PRMT7 and PRMT5 [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 5
Rotatable bonds 9
Topological polar surface area 185.74
Molecular weight 397.15
XLogP -0.6
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCNC(=O)NCCSCC1OC(C(C1O)O)n1cnc2c1ncnc2N
Isomeric SMILES CCNC(=O)NCCSC[C@H]1OC([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N
InChI InChI=1S/C15H23N7O4S/c1-2-17-15(25)18-3-4-27-5-8-10(23)11(24)14(26-8)22-7-21-9-12(16)19-6-20-13(9)22/h6-8,10-11,14,23-24H,2-5H2,1H3,(H2,16,19,20)(H2,17,18,25)/t8-,10+,11-,14?/m1/s1
InChI Key CACMCLIHCDTJHL-XLAISSFRSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[2-[[(2S,3R,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]-3-ethylurea
Synonyms Click here for help
DS437
Database Links Click here for help
GtoPdb PubChem SID 252166606
PubChem CID 91827358
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