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]
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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

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]

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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.