Details of the Drug

General Information of Drug (ID: DME3WBQ)

Drug Name
DS-437
Synonyms DS437
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 397.5
Logarithm of the Partition Coefficient (xlogp) -0.8
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C15H23N7O4S
IUPAC Name
1-[2-[[(2S,3R,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]-3-ethylurea
Canonical SMILES
CCNC(=O)NCCSC[C@@H]1[C@@H]([C@H](C(O1)N2C=NC3=C(N=CN=C32)N)O)O
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
InChIKey
CACMCLIHCDTJHL-XLAISSFRSA-N
Cross-matching ID
PubChem CID
91827358
TTD ID
D00QZA
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Protein arginine methyltransferase 5 (PRMT5) TTR1D7X ANM5_HUMAN Inhibitor [2]
Protein arginine methyltransferase 7 (PRMT7) TTAR2P0 ANM7_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 PRMT7 induces epithelial-to-mesenchymal transition and promotes metastasis in breast cancer. Cancer Res. 2014 Oct 1;74(19):5656-67.
2 Discovery of a Dual PRMT5-PRMT7 Inhibitor. ACS Med Chem Lett. 2015 Mar 2;6(4):408-12.