Details of the Drug

General Information of Drug (ID: DMOAY3Q)

Drug Name
Isoquinoline carboxamide derivative 1
Synonyms PMID27607364-Compound-1
Drug Type
Small molecular drug
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
CHEMBL481537
CAS Number
85532-75-8
TTD ID
D01KPW
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
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.