Details of the Drug

General Information of Drug (ID: DM0XQZO)

Drug Name
PMID22795084C1
Synonyms compound 1 (allosteric); GTPL7032; MolPort-019-906-830; BDBM50427768; ZINC75343937; AKOS022046525; MCULE-7514836384
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 302.4
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H18N4OS
IUPAC Name
1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea
Canonical SMILES
C1CCC(=CC1)CCNC(=O)NC2=CC3=C(C=C2)N=NS3
InChI
InChI=1S/C15H18N4OS/c20-15(16-9-8-11-4-2-1-3-5-11)17-12-6-7-13-14(10-12)21-19-18-13/h4,6-7,10H,1-3,5,8-9H2,(H2,16,17,20)
InChIKey
GGXCUZHEJUJACD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
53346504
ChEBI ID
CHEMBL2325441
TTD ID
D0AF1J

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Protein arginine methyltransferase 3 (PRMT3) TTL4XSQ ANM3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 An allosteric inhibitor of protein arginine methyltransferase 3. Structure. 2012 Aug 8;20(8):1425-35.