Details of the Drug

General Information of Drug (ID: DMSKHGQ)

Drug Name
SC-53228
Synonyms
SC 53228; CHEMBL419948; 153633-01-3; AC1L4BTY; SCHEMBL1447495; DTXSID40165384; BDBM50037390; 3-[(2S)-7-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(methylcarbamoyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid; 3-{(S)-7-[3-(2-Cyclopropylmethyl-3-methoxy-4-methylcarbamoyl-phenoxy)-propoxy]-8-propyl-chroman-2-yl}-propionic acid; 2H-1-Benzopyran-2-propanoic acid, 7-(3-(2-(cyclopropylmethyl)-3-methoxy-4-((methylamino)carbonyl)phenoxy)propoxy)-3,4-dihydro-8-propyl-, (S)-
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Terminated [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) 6.2
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C31H41NO7
IUPAC Name
3-[(2S)-7-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(methylcarbamoyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid
Canonical SMILES
CCCC1=C(C=CC2=C1O[C@@H](CC2)CCC(=O)O)OCCCOC3=C(C(=C(C=C3)C(=O)NC)OC)CC4CC4
InChI
InChI=1S/C31H41NO7/c1-4-6-23-26(14-10-21-9-11-22(39-29(21)23)12-16-28(33)34)37-17-5-18-38-27-15-13-24(31(35)32-2)30(36-3)25(27)19-20-7-8-20/h10,13-15,20,22H,4-9,11-12,16-19H2,1-3H3,(H,32,35)(H,33,34)/t22-/m0/s1
InChIKey
YWYUQSGYKDEAMJ-QFIPXVFZSA-N
Cross-matching ID
PubChem CID
204058
ChEBI ID
CHEMBL419948
CAS Number
153633-01-3
TTD ID
D0NK8D
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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 [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Asthma
ICD Disease Classification CA23
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 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800006478)
2 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).