Details of the Drug | DrugMAP

General Information of Drug (ID: DMOAY3Q)

Drug Name	Isoquinoline carboxamide derivative 1
Synonyms	PMID27607364-Compound-1
Drug Type	Small molecular drug
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 1	Molecular Weight (mw)			352.9
	Logarithm of the Partition Coefficient (xlogp)			5.5
	Rotatable Bond Count (rotbonds)			4
	Hydrogen Bond Donor Count (hbonddonor)			0
	Hydrogen Bond Acceptor Count (hbondacc)			2
Chemical Identifiers	Formula C21H21ClN2O IUPAC Name N-butan-2-yl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide Canonical SMILES CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3 InChIKey RAVIZVQZGXBOQO-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 1345 ChEBI ID CHEBI:73290 CAS Number 85532-75-8 TTD ID D01KPW

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.