Details of the Drug

General Information of Drug (ID: DMQZXDW)

Drug Name
LUM001
Synonyms SHP625
Indication
Disease Entry ICD 11 Status REF
Primary biliary cholangitis DB96.1 Phase 2 [1]
Primary biliary cirrhosis DB96.1 Phase 2 [2]
Primary sclerosing cholangitis DB96.2 Phase 2 [3]
Progressive familial intrahepatic cholestasis 5C58.03 Phase 2 [3]
Structural developmental anomalies of liver LB20.0 Phase 2 [3]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
2		 Molecular Weight 710.4
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 13
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 7
Chemical Identifiers
Formula
C40H56ClN3O4S
IUPAC Name
(4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol;chloride
Canonical SMILES
CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)[C@H]([C@H]1O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)C[N+]56CCN(CC5)CC6)CCCC.[Cl-]
InChI
InChI=1S/C40H56N3O4S.ClH/c1-5-7-19-40(20-8-6-2)30-48(45,46)37-18-15-34(41(3)4)27-36(37)38(39(40)44)33-13-16-35(17-14-33)47-29-32-11-9-31(10-12-32)28-43-24-21-42(22-25-43)23-26-43;/h9-18,27,38-39,44H,5-8,19-26,28-30H2,1-4H3;1H/q+1;/p-1/t38-,39-;/m1./s1
InChIKey
POMVPJBWDDJCMP-RUKDTIIFSA-M
Cross-matching ID
PubChem CID
9831642
ChEBI ID
CHEMBL17879
CAS Number
228113-66-4
TTD ID
D09JXH
VARIDT ID
DR01060
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
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Ileal sodium/bile acid cotransporter (SLC10A2) TTPI1M5 NTCP2_HUMAN Inhibitor [4]
Sodium/bile acid cotransporter (SLC10A1) TTWZRY5 NTCP_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Primary biliary cholangitis
ICD Disease Classification DB96.1
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Ileal sodium/bile acid cotransporter (SLC10A2) DTT SLC10A2 2.54E-01 -0.06 -0.17
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 ClinicalTrials.gov (NCT02321306) An Open-label Study to Evaluate the Long-term Safety and Tolerability of LUM001 in Patients With Primary Biliary Cirrhosis. U.S. National Institutes of Health.
3 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
4 Current research on the treatment of primary sclerosing cholangitis. Intractable Rare Dis Res. 2015 Feb; 4(1): 1-6.