Details of the Drug | DrugMAP

General Information of Drug (ID: DMMF4XO)

Drug Name	PMID27607364-Compound-141
Drug Type	Small molecular drug
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)			490.4
	Logarithm of the Partition Coefficient (xlogp)			3.5
	Rotatable Bond Count (rotbonds)			6
	Hydrogen Bond Donor Count (hbonddonor)			0
	Hydrogen Bond Acceptor Count (hbondacc)			4
Chemical Identifiers	Formula C21H25IN4O2 IUPAC Name N,N-diethyl-2-[2-(3-(125I)iodanyl-4-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide Canonical SMILES CCN(CC)C(=O)CC1=C2N=C(C=C(N2N=C1C3=CC(=C(C=C3)OC)[125I])C)C InChI InChI=1S/C21H25IN4O2/c1-6-25(7-2)19(27)12-16-20(15-8-9-18(28-5)17(22)11-15)24-26-14(4)10-13(3)23-21(16)26/h8-11H,6-7,12H2,1-5H3/i22-2 InChIKey TYBYEGAEDKDDES-ONBQKKEBSA-N
Cross-matching ID	PubChem CID 45108357 CAS Number 1192559-24-2 TTD ID D05ZAV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Translocator protein (TSPO)	TTPTXIN	TSPO_HUMAN	Ligand	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Translocator protein (TSPO) ligands for the diagnosis or treatment of neurodegenerative diseases: a patent review (2010-2015; part 1).Expert Opin Ther Pat. 2016 Nov;26(11):1325-1351.