Details of the Drug

General Information of Drug (ID: DM43Z1G)

Drug Name
PMID26394986-Compound-22
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 381.4
Topological Polar Surface Area (xlogp) 3.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
ADMET Property
Absorption Cmax
The maximum plasma concentration (Cmax) of drug is 705 mcg/L [1]
Absorption Tmax
The time to maximum plasma concentration (Tmax) is 3 h [1]
Clearance
The clearance of drug is 27.7 L/h [2]
Elimination
Celecoxib is primarily eliminated by hepatic metabolism with small amounts (<3%) of the unchanged drug found in both the urine and feces [3]
Half-life
The concentration or amount of drug in body reduced by one-half in 11 hours (effective half - life in healthy subjects with a single 200 mg dose) [2]
Metabolism
The drug is metabolized via the cytochrome P450 2C9 in the liver with some contribution from CYP3A4 and CYP2C8 and possible contributions from CYP2D6 [3]
Vd
The volume of distribution (Vd) of drug is 429 L [4]
Chemical Identifiers
Formula
C17H14F3N3O2S
IUPAC Name
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Canonical SMILES
CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F
InChI
InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
InChIKey
RZEKVGVHFLEQIL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2662
ChEBI ID
CHEBI:41423
CAS Number
169590-42-5
DrugBank ID
DB00482
TTD ID
D0KP0U
ACDINA ID
D00113

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Signal transducer and activator of transcription 3 (STAT3) TTH8FZW STAT3_HUMAN Inhibitor [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Signal transducer and activator of transcription 3 (STAT3) DTT STAT3 6.50E-03 -0.12 -0.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Gong L, Thorn CF, Bertagnolli MM, Grosser T, Altman RB, Klein TE: Celecoxib pathways: pharmacokinetics and pharmacodynamics. Pharmacogenet Genomics. 2012 Apr;22(4):310-8. doi: 10.1097/FPC.0b013e32834f94cb.
2 FDA Approved Drug Products: CELEBREX (celecoxib) oral capsules
3 Inoue Y, Morita H, Nozawa K, Kanazu T: Metabolite profiling of guanfacine in plasma and urine of healthy Japanese subjects after oral administration of guanfacine extended-release tablets. Biopharm Drug Dispos. 2019 Sep;40(8):282-293. doi: 10.1002/bdd.2201. Epub 2019 Aug 7.
4 Pfizer Medical Information
5 A STAT inhibitor patent review: progress since 2011.Expert Opin Ther Pat. 2015;25(12):1397-421.
6 Effects of acitretin on the expression of signaling pathway-related genes in epidermal squamous-cell carcinoma cells. Zhonghua Zhong Liu Za Zhi. 2006 Jan;28(1):21-4.
7 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
8 National Cancer Institute Drug Dictionary (drug id 617379).
9 Clinical pipeline report, company report or official report of Purple Biotech.
10 Emerging therapies for multiple myeloma. Expert Opin Emerg Drugs. 2009 Mar;14(1):99-127.
11 OPB-31121, a novel small molecular inhibitor, disrupts the JAK2/STAT3 pathway and exhibits an antitumor activity in gastric cancer cells. Cancer Lett. 2013 Jul 10;335(1):145-52.
12 Phase I and biomarker study of OPB-51602, a novel signal transducer and activator of transcription (STAT) 3 inhibitor, in patients with refractory solid malignancies. Ann Oncol. 2015 May;26(5):998-1005.