Details of the Drug

General Information of Drug (ID: DM81SDB)

Drug Name
Niravoline
Synonyms AC1L24CB; AC1Q1ZY1; N-methyl-2-(3-nitrophenyl)-N-[(2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]acetamide
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 379.5
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H25N3O3
IUPAC Name
N-methyl-2-(3-nitrophenyl)-N-[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]acetamide
Canonical SMILES
CN([C@@H]1[C@H](CC2=CC=CC=C12)N3CCCC3)C(=O)CC4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H25N3O3/c1-23(21(26)14-16-7-6-9-18(13-16)25(27)28)22-19-10-3-2-8-17(19)15-20(22)24-11-4-5-12-24/h2-3,6-10,13,20,22H,4-5,11-12,14-15H2,1H3/t20-,22-/m0/s1
InChIKey
ZSDAQBWGAOKTSI-UNMCSNQZSA-N
Cross-matching ID
PubChem CID
9821174
CAS Number
130610-93-4
TTD ID
D0PW4C

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor kappa (OPRK1) TTQW87Y OPRK_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Pain
ICD Disease Classification MG30-MG3Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Opioid receptor kappa (OPRK1) DTT OPRK1 9.17E-01 0.04 0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800003260)
2 Effect of niravoline (RU51599), a kappa-opioid receptor agonist, on tumour-origin brain oedema. Acta Neurochir (Wien). 1999;141(7):771-8.