Natural Product (NP) Details
General Information of the NP (ID: NP7106) | |||||
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Name |
Rofecoxib
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Synonyms |
rofecoxib; 162011-90-7; Vioxx; Ceoxx; MK 966; 4-(4-(Methylsulfonyl)phenyl)-3-phenylfuran-2(5H)-one; 4-[4-(methylsulfonyl)phenyl]-3-phenylfuran-2(5H)-one; MK-966; MK 0966; MK-0966; 4-[4-(methylsulfonyl)phenyl]-3-phenyl-2(5H)-furanone; MK0966; UNII-0QTW8Z7MCR; 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one; Rofecoxib (Vioxx); C17H14O4S; 3-phenyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone; 0QTW8Z7MCR; CHEMBL122; 4-(4-(Methylsulfonyl)phenyl)-3-phenyl-2(5H)-furanone; 2(5H)-Furanone, 4-[4-(methylsulfonyl)phenyl]-3-phenyl-; CHEBI:8887; TRM-201; refecoxib; NCGC00095118-01; Vioxx Dolor; 2(5H)-Furanone, 4-(4-(methylsulfonyl)phenyl)-3-phenyl-; Vioxx (trademark); SMR000466331; CCRIS 8967; Vioxx (TN); HSDB 7262; SR-01000762904; rofecoxibum; Rofecoxib (JAN/USAN/INN); Rofecoxib [USAN:INN:BAN]; 3-Phenyl-4-(4-(methylsulfonyl)phenyl))-2(5H)-furanone; MK966; 4-(4-methylsulfonylphenyl)-3-phenyl-5H-furan-2-one; 4-(p-(Methylsulfonyl)phenyl)-3-phenyl-2(5H)-furanone; KS-1107; MK 0996; PubChem15028; Spectrum_000119; SpecPlus_000669; Spectrum2_000446; Spectrum3_001153; Spectrum4_000631; Spectrum5_001598; DSSTox_CID_3567; SCHEMBL3050; DSSTox_RID_77084; DSSTox_GSID_23567; BSPBio_002705; KBioGR_001242; KBioGR_002345; KBioSS_000559; KBioSS_002348; MLS000759440; MLS001165770; MLS001195623; MLS001424113; MLS006010091; BIDD:GT0399; DivK1c_006765; SPECTRUM1504235; SPBio_000492; 3-(4-methanesulfonylphenyl)-2-phenyl-2-buten-4-olide; GTPL2893; ZINC7455; DTXSID2023567; BDBM22369; KBio1_001709; KBio2_000559; KBio2_002345; KBio2_003127; KBio2_004913; KBio2_005695; KBio2_007481; KBio3_002205; KBio3_002825; AOB6956; EX-A708; M01AH02; cMAP_000024; HMS1922H11; HMS2051G16; HMS2089H20; HMS2093E04; HMS2232G21; HMS3371P11; HMS3393G16; HMS3651F16; HMS3713B07; HMS3750I17; HMS3885E05; Pharmakon1600-01504235; BCP03619; EBD34785; Tox21_111430; ANW-71936; CCG-40253; MFCD00935806; NSC720256; NSC758705; s3043; STK635144; AKOS000280931; AB07701; CS-0997; DB00533; MCULE-4806636118; NC00132; NSC 720256; NSC 758705; NSC-720256; NSC-758705; SB19518; VA11689; NCGC00095118-02; NCGC00095118-03; NCGC00095118-04; NCGC00095118-05; NCGC00095118-08; NCGC00095118-17; NCGC00095118-18; AC-28318; AK-60971; HY-17372; NCI60_041175; SBI-0206774.P001; AB0012045; CAS-162011-90-7; FT-0631192; R0206; SW219668-1; C07590; D00568; J10420; K-5064; AB00052090-06; AB00052090-08; AB00052090_09; AB00052090_10; 011R907; A810324; L000912; Q411412; Q-201676; SR-01000762904-3; SR-01000762904-5; BRD-K21733600-001-02-6; BRD-K21733600-001-06-7; 3-(4-methanesulfonyl-phenyl)-2-phenyl-2-buten-4-olide; 2(5H)-Furanone, 4-[4-(methyl-sulfonyl)phenyl]-3-phenyl-; 3-(Phenyl)-4-(4-(methylsulfonyl)phenyl)-2-(5H)-furanone; 3-Phenyl-4-(4-(Methylsulfonyl)Phenyl)-2-(5H)-Furanone; 4-(4-METHANESULFONYL-PHENYL)-3-PHENYL-5H-FURAN-2-ONE; 4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofuran-2-one; 4-(4-methylsulfonylphenyl)-3-phenyl-2,5-dihydro-2-furanone; Vioxx; 4-[4-(Methylsulfonyl)phenyl]-3-phenylfuran-2(5H)-one
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Species Origin | Homo sapiens ... | Click to Show/Hide | |||
Homo sapiens | |||||
Disease | Osteoarthritis [ICD-11: FA00-FA05] | Approved | [1] | ||
Structure |
Click to Download Mol2D MOL |
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Click to Show/Hide the Molecular Information and External Link(s) of This Natural Product | |||||
Formula |
C17H14O4S
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PubChem CID | |||||
Canonical SMILES |
CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3
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InChI |
1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
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InChIKey |
RZJQGNCSTQAWON-UHFFFAOYSA-N
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CAS Number |
CAS 162011-90-7
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ChEBI ID | |||||
TTD Drug ID |
Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally | ||||||
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α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP | ||||||
Ionizing radiation | Renal Insufficiency | Click to Show/Hide the Molecular Data of This Drug | ||||
Achieving Therapeutic Synergy | Click to Show/Hide | |||||
Representative Experiment Reporting the Effect of This Combination | [2] | |||||
Detail(s) | Combination Info click to show the detail info of this combination | |||||
In-vitro Model | Cells isolated from T-75 Nunclon tissue | Healthy | Homo sapiens | |||
Experimental
Result(s) |
Rofecoxib inhibited endothelial cell proliferation, migration, and tube formation (differentiation) at clinically relevant doses. In combination with radiation, inhibition of endothelial cell function further increased twofold. |
Target and Pathway | ||||
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Target(s) | Prostaglandin G/H synthase 2 (COX-2) | Molecule Info | [3] | |
BioCyc | Aspirin-triggered lipoxin biosynthesis | Click to Show/Hide | ||
2 | Aspirin triggered resolvin D biosynthesis | |||
3 | C20 prostanoid biosynthesis | |||
4 | Aspirin triggered resolvin E biosynthesis | |||
KEGG Pathway | Arachidonic acid metabolism | Click to Show/Hide | ||
2 | Metabolic pathways | |||
3 | NF-kappa B signaling pathway | |||
4 | VEGF signaling pathway | |||
5 | TNF signaling pathway | |||
6 | Retrograde endocannabinoid signaling | |||
7 | Serotonergic synapse | |||
8 | Ovarian steroidogenesis | |||
9 | Oxytocin signaling pathway | |||
10 | Regulation of lipolysis in adipocytes | |||
11 | Leishmaniasis | |||
12 | Pathways in cancer | |||
13 | Chemical carcinogenesis | |||
14 | MicroRNAs in cancer | |||
15 | Small cell lung cancer | |||
NetPath Pathway | IL1 Signaling Pathway | Click to Show/Hide | ||
2 | TSH Signaling Pathway | |||
3 | IL4 Signaling Pathway | |||
4 | TGF_beta_Receptor Signaling Pathway | |||
5 | IL5 Signaling Pathway | |||
Panther Pathway | Endothelin signaling pathway | Click to Show/Hide | ||
2 | Inflammation mediated by chemokine and cytokine signaling pathway | |||
3 | Toll receptor signaling pathway | |||
4 | CCKR signaling map ST | |||
Pathwhiz Pathway | Arachidonic Acid Metabolism | Click to Show/Hide | ||
Pathway Interaction Database | Calcineurin-regulated NFAT-dependent transcription in lymphocytes | Click to Show/Hide | ||
2 | S1P1 pathway | |||
3 | C-MYB transcription factor network | |||
4 | Signaling mediated by p38-alpha and p38-beta | |||
5 | Calcium signaling in the CD4+ TCR pathway | |||
WikiPathways | Prostaglandin Synthesis and Regulation | Click to Show/Hide | ||
2 | Arachidonic acid metabolism | |||
3 | Aryl Hydrocarbon Receptor | |||
4 | Quercetin and Nf-kB/ AP-1 Induced Cell Apoptosis | |||
5 | Spinal Cord Injury | |||
6 | Integrated Pancreatic Cancer Pathway | |||
7 | Eicosanoid Synthesis | |||
8 | Selenium Micronutrient Network |