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]
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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
CAS Number: 243984-11-4
DrugBank ID: DB05943
TTD ID: D0E4GG

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Interleukin-1 beta (IL1B)	OT0DWXXB	IL1B_HUMAN	Gene/Protein Processing	[3]
NF-kappa-B inhibitor alpha (NFKBIA)	OTFT924M	IKBA_HUMAN	Gene/Protein Processing	[4]
Transcription factor p65 (RELA)	OTUJP9CN	TF65_HUMAN	Post-Translational Modifications	[4]
Vascular endothelial growth factor A, long form	OTIM9MZ3	VEGFA_HUMAN	Gene/Protein Processing	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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	Toll-like receptors in the mechanism of tributyltin-induced production of pro-inflammatory cytokines, IL-1 and IL-6. Toxicology. 2022 Apr 30;472:153177. doi: 10.1016/j.tox.2022.153177. Epub 2022 Apr 9.
4	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.