Details of the Drug

General Information of Drug (ID: DM03N5V)

Drug Name
(R)PK-11195
Synonyms
N-[(2r)-Butan-2-Yl]-1-(2-Chlorophenyl)-N-Methylisoquinoline-3-Carboxamide; CHEMBL416715; SCHEMBL3126094; ZINC3870481; BDBM50054139; (R)-PK11195; LS-85395; B6401; UNII-YNF83VN1RL component RAVIZVQZGXBOQO-CQSZACIVSA-N; (R)1-(2-Chloro-phenyl)-isoquinoline-3-carboxylic acid sec-butyl-methyl-amide
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [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-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide
Canonical SMILES
CC[C@@H](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/t14-/m1/s1
InChIKey
RAVIZVQZGXBOQO-CQSZACIVSA-N
Cross-matching ID
PubChem CID
24839733
ChEBI ID
CHEMBL416715
TTD ID
D0O6JQ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
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 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 [18F]FMDAA1106 and [18F]FEDAA1106: two positron-emitter labeled ligands for peripheral benzodiazepine receptor (PBR). Bioorg Med Chem Lett. 2003 Jan 20;13(2):201-4.