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]
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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
TTD ID: D0O6JQ

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.