Details of the Drug

General Information of Drug (ID: DMR0Y3K)

Drug Name
Isoquinoline derivative 1
Synonyms PMID27215781-Compound-22
Indication
Disease Entry ICD 11 Status REF
Neuropathic pain 8E43.0 Patented [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 379.9
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H22ClN3O
IUPAC Name
[1-(3-chloroanilino)-5-methylisoquinolin-4-yl]-piperidin-1-ylmethanone
Canonical SMILES
CC1=C2C(=CC=C1)C(=NC=C2C(=O)N3CCCCC3)NC4=CC(=CC=C4)Cl
InChI
InChI=1S/C22H22ClN3O/c1-15-7-5-10-18-20(15)19(22(27)26-11-3-2-4-12-26)14-24-21(18)25-17-9-6-8-16(23)13-17/h5-10,13-14H,2-4,11-12H2,1H3,(H,24,25)
InChIKey
RSQQKPIPFGRLQX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
57525223
TTD ID
D0TC7X

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cannabinoid receptor 2 (CB2) TTMSFAW CNR2_HUMAN Not Available [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Neuropathic pain
ICD Disease Classification 8E43.0
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cannabinoid receptor 2 (CB2) DTT CNR2 3.82E-02 -0.43 -1.18
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Cannabinoid receptor 2 (CB2) agonists and antagonists: a patent update.Expert Opin Ther Pat. 2016 Jul;26(7):843-56.