Details of the Drug

General Information of Drug (ID: DMI2KE7)

Drug Name
SC-50135
Synonyms SC-50135; CHEMBL355401
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 539.7
Logarithm of the Partition Coefficient (xlogp) 6.5
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C31H41NO7
IUPAC Name
7-[3-[3-methoxy-2-propyl-4-(pyrrolidine-1-carbonyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid
Canonical SMILES
CCCC1=C(C=CC2=C1OC(CC2)C(=O)O)OCCCOC3=C(C(=C(C=C3)C(=O)N4CCCC4)OC)CCC
InChI
InChI=1S/C31H41NO7/c1-4-9-22-25(14-11-21-12-15-27(31(34)35)39-28(21)22)37-19-8-20-38-26-16-13-24(29(36-3)23(26)10-5-2)30(33)32-17-6-7-18-32/h11,13-14,16,27H,4-10,12,15,17-20H2,1-3H3,(H,34,35)
InChIKey
POSHDLOOHKRLEK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44379679
TTD ID
D0ZB8S

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Leukotriene B4 receptor 1 (LTB4R) TTN53ZF LT4R1_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 Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Leukotriene B4 receptor 1 (LTB4R) DTT LTB4R 3.40E-01 0.21 0.53
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and pharmacological activity of SC-53228, a leukotriene B4 receptor antagonist with high intrinsic potency and selectivity, Bioorg. Med. Chem. Lett. 4(6):811-816 (1994).