Details of the Drug

General Information of Drug (ID: DMMK42O)

Drug Name
Roquinimex
Synonyms Linomide
Indication
Disease Entry ICD 11 Status REF
Rheumatoid arthritis FA20 Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 308.3
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
ADMET Property
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 2: low solubility and high permeability [2]
Bioavailability
99% of drug becomes completely available to its intended biological destination(s) [3]
Clearance
The drug present in the plasma can be removed from the body at the rate of 0.082 mL/min/kg [4]
Half-life
The concentration or amount of drug in body reduced by one-half in 31 hours [4]
Vd
Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 0.21 L/kg [4]
Chemical Identifiers
Formula
C18H16N2O3
IUPAC Name
4-hydroxy-N,1-dimethyl-2-oxo-N-phenylquinoline-3-carboxamide
Canonical SMILES
CN1C2=CC=CC=C2C(=C(C1=O)C(=O)N(C)C3=CC=CC=C3)O
InChI
InChI=1S/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3
InChIKey
SGOOQMRIPALTEL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
54676478
ChEBI ID
CHEBI:92056
CAS Number
84088-42-6
DrugBank ID
DB11366
TTD ID
D0G9ZW
INTEDE ID
DR1443

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Interleukin-2 (IL2) TTF89GD IL2_HUMAN Modulator [5]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [6]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Rheumatoid arthritis
ICD Disease Classification FA20
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Interleukin-2 (IL2) DTT IL2 7.64E-01 1.04E-02 0.07
Cytochrome P450 3A4 (CYP3A4) DME CYP3A4 8.31E-01 -4.19E-02 -2.14E-01
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 800001478)
2 BDDCS predictions, self-correcting aspects of BDDCS assignments, BDDCS assignment corrections, and classification for more than 175 additional drugs
3 Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches
4 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
5 The novel immunomodulator, Linomide, stimulates interleukin-2-induced human natural killer (NK) cell and PHA-stimulated T cell proliferation from normal donors. Leuk Res. 1996 Jan;20(1):57-63.
6 Identification of cytochrome P4503A as the major subfamily responsible for the metabolism of roquinimex in man. Xenobiotica. 2000 Sep;30(9):905-14.