Details of the Drug

General Information of Drug (ID: DMGCI6E)

Drug Name
Tipredane
Synonyms Uoderm; Acti-Derm I; SQ-27239
Indication
Disease Entry ICD 11 Status REF
Allergy 4A80-4A85 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 410.6
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H31FO2S2
IUPAC Name
(8S,9R,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Canonical SMILES
CCS[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)SC
InChI
InChI=1S/C22H31FO2S2/c1-5-27-21(26-4)11-9-16-17-7-6-14-12-15(24)8-10-19(14,2)22(17,23)18(25)13-20(16,21)3/h8,10,12,16-18,25H,5-7,9,11,13H2,1-4H3/t16-,17-,18-,19-,20-,21+,22-/m0/s1
InChIKey
DXEXNWDGDYUITL-FXSSSKFRSA-N
Cross-matching ID
PubChem CID
6917939
ChEBI ID
CHEMBL1908322
CAS Number
85197-77-9
TTD ID
D05JQF
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

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Leukotriene receptor (LTR) TTTWGIX NOUNIPROTAC Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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 800003182)
2 New drugs for asthma. Nat Rev Drug Discov. 2004 Oct;3(10):831-44.