Details of the Drug

General Information of Drug (ID: DM58HR7)

Drug Name
SC-75416
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 334.72
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C15H14ClF3O3
IUPAC Name
(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
Canonical SMILES
CC(C)(C)C1=C(C=C2C=C([C@H](OC2=C1)C(F)(F)F)C(=O)O)Cl
InChI
InChI=1S/C15H14ClF3O3/c1-14(2,3)9-6-11-7(5-10(9)16)4-8(13(20)21)12(22-11)15(17,18)19/h4-6,12H,1-3H3,(H,20,21)/t12-/m0/s1
InChIKey
QGCKNIAMHUUUDI-LBPRGKRZSA-N
Cross-matching ID
PubChem CID
9858913
ChEBI ID
CHEMBL1230209
CAS Number
215122-74-0
TTD ID
D02DYU
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin G/H synthase 2 (COX-2) TTVKILB PGH2_HUMAN Inhibitor [2]
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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
Prostaglandin G/H synthase 2 (COX-2) DTT PTGS2 7.93E-04 -0.29 -0.34
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Chromene COX-2 Inhibitor Project. Guangzhou Institutes of Biomedicine and Health,Chinese Academy of Sciences report.
2 Modeling and simulation to support dose selection and clinical development of SC-75416, a selective COX-2 inhibitor for the treatment of acute and ... Clin Pharmacol Ther. 2008 Jun;83(6):857-66.