Details of the Drug

General Information of Drug (ID: DMO1URE)

Drug Name

SC-236

Synonyms

SC-791; SC-872; COX-2 inhibitors (anticancer), Pfizer; COX-2 inhibitors (anticancer), Pharmacia

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

401.8

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C16H11ClF3N3O2S
IUPAC Name: 4-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Canonical SMILES: C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)Cl
InChI: InChI=1S/C16H11ClF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
InChIKey: NSQNZEUFHPTJME-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin G/H synthase 2 (COX-2)	TTVKILB	PGH2_HUMAN	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
14-3-3 protein epsilon	OT3WQXNA	1433E_HUMAN	Gene/Protein Processing	[3]
Baculoviral IAP repeat-containing protein 3 (BIRC3)	OT3E95KB	BIRC3_HUMAN	Gene/Protein Processing	[4]
High affinity copper uptake protein 1 (SLC31A1)	OTXLRTUB	COPT1_HUMAN	Gene/Protein Processing	[5]
Prostaglandin G/H synthase 2 (PTGS2)	OT75U9M4	PGH2_HUMAN	Gene/Protein Processing	[6]
Tumor necrosis factor ligand superfamily member 10 (TNFSF10)	OT4PXBTA	TNF10_HUMAN	Drug Response	[7]
Tumor necrosis factor receptor superfamily member 10B (TNFRSF10B)	OTA1CPBV	TR10B_HUMAN	Gene/Protein Processing	[7]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Solid tumour/cancer

ICD Disease Classification

2A00-2F9Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Prostaglandin G/H synthase 2 (COX-2)	DTT	PTGS2	7.93E-04	-0.29	-0.34

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression 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 800012807)
2	Cyclooxygenase (COX)-2-dependent effects of the inhibitor SC236 when combined with ionizing radiation in mammary tumor cells derived from HER-2/neu mice. Mol Cancer Ther. 2004 Apr;3(4):417-24.
3	Nonsteroidal anti-inflammatory drugs induce colorectal cancer cell apoptosis by suppressing 14-3-3epsilon. Cancer Res. 2007 Apr 1;67(7):3185-91. doi: 10.1158/0008-5472.CAN-06-3431.
4	Inhibition of apoptosis in normal and transformed intestinal epithelial cells by cAMP through induction of inhibitor of apoptosis protein (IAP)-2. Proc Natl Acad Sci U S A. 2003 Jul 22;100(15):8921-6. doi: 10.1073/pnas.1533221100. Epub 2003 Jul 1.
5	Celecoxib antagonizes the cytotoxicity of cisplatin in human esophageal squamous cell carcinoma cells by reducing intracellular cisplatin accumulation. Mol Pharmacol. 2011 Mar;79(3):608-17.
6	A novel celecoxib derivative potently induces apoptosis of human synovial fibroblasts. J Pharmacol Exp Ther. 2005 Aug;314(2):796-803. doi: 10.1124/jpet.105.086116. Epub 2005 May 3.
7	Apo2L/TRAIL differentially modulates the apoptotic effects of sulindac and a COX-2 selective non-steroidal anti-inflammatory agent in Bax-deficient cells. Oncogene. 2002 Sep 5;21(39):6032-40. doi: 10.1038/sj.onc.1205897.