Details of the Drug

General Information of Drug (ID: DMFMWYC)

Drug Name
Resatorvid
Synonyms
Resatorvid; TAK-242; 243984-11-4; UNII-H2MZ648C31; CHEMBL225157; H2MZ648C31; TAK242; Resatorvid [INN]; TAK-242 (Resatorvid); C15H17ClFNO4S; SCHEMBL872197; GTPL9036; MolPort-035-773-739; BDBM50155929; ZINC13982410; 4003AH; AKOS027250774; CS-0408; KB-80786; AN-16512; HY-11109; A3850; W-5468; P111021; ethyl (6R)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate; ethyl (6r)-6-[n-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohex-1-ene-1-carboxylate; ethyl (6R)-6-[(2-chloro-4-fluoro-phenyl)sulfamoyl]cyclohexene-1-carboxylate
Indication
Disease Entry ICD 11 Status REF
Sepsis 1G40-1G41 Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 361.8
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C15H17ClFNO4S
IUPAC Name
ethyl (6R)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
Canonical SMILES
CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)NC2=C(C=C(C=C2)F)Cl
InChI
InChI=1S/C15H17ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)23(20,21)18-13-8-7-10(17)9-12(13)16/h5,7-9,14,18H,2-4,6H2,1H3/t14-/m1/s1
InChIKey
LEEIJTHMHDMWLJ-CQSZACIVSA-N
Cross-matching ID
PubChem CID
11703255
ChEBI ID
CHEMBL225157
CAS Number
243984-11-4
UNII
H2MZ648C31
DrugBank ID
DB05943
TTD ID
D0E4GG
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Toll-like receptor 4 (TLR4) TTISGCA TLR4_HUMAN Antagonist [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Transcription factor p65 (RELA) OTUJP9CN TF65_HUMAN Post-Translational Modifications [3]
Vascular endothelial growth factor A, long form OTIM9MZ3 VEGFA_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Sepsis
ICD Disease Classification 1G40-1G41
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Toll-like receptor 4 (TLR4) DTT TLR4 5.26E-01 0.35 0.46
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00633477) Efficacy and Safety of Resatorvid in Patients With Sepsis-induced Cardiovascular and Respiratory Failure. U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of Takeda (2009).
3 7?Difluoromethyl?5,4'?dimethoxygenistein exerts anti?angiogenic effects on acute promyelocytic leukemia HL?60 cells by inhibiting the TLR4/NF?B signaling pathway. Mol Med Rep. 2020 May;21(5):2251-2259. doi: 10.3892/mmr.2020.11029. Epub 2020 Mar 18.