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]
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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

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]

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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.