Details of the Drug

General Information of Drug (ID: DMQNOFA)

Drug Name

BAY11-7082

Synonyms

bay 11-7082; 19542-67-7; (E)-3-Tosylacrylonitrile; Bay 11-7821; (E)-3-(p-Toluenesulfonyl)acrylonitrile; BAY-11-7082; BAY11-7082; UNII-4Y5G2A4F6O; BAY-11-7821; (E)-3-(4-Methylphenyl)sulfonylprop-2-enenitrile; BAY-117082; BAY-117821; CHEMBL403183; 4Y5G2A4F6O; 3-(4-methylphenylsulfonyl)-2-propenenitrile; CHEBI:85928; 3-[(4-methylphenyl)sulfonyl]prop-2-enenitrile; AK129348; (E)-3-(4-Methylphenylsulfonyl)-2-propenenitrile; (E)3-[(4-Methylphenyl)sulfonyl]-2-propenenitrile; J-501956; (2E)-3-[(4-methylphenyl)sulfonyl]prop-2-enenitrile

Indication

Disease Entry	ICD 11	Status	REF
Multiple myeloma	2A83	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

207.25

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C10H9NO2S
IUPAC Name: (E)-3-(4-methylphenyl)sulfonylprop-2-enenitrile
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)/C=C/C#N
InChI: InChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3/b8-2+
InChIKey: DOEWDSDBFRHVAP-KRXBUXKQSA-N

Cross-matching ID

PubChem CID: 5353431
ChEBI ID: CHEBI:85928
CAS Number: 19542-67-7
TTD ID: D0L2XO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nuclear factor NF-kappa-B (NFKB)	TTSXVID	NFKB1_HUMAN ; NFKB2_HUMAN ; TF65_HUMAN ; RELB_HUMAN ; REL_HUMAN	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Apoptosis regulator Bcl-2 (BCL2)	OT9DVHC0	BCL2_HUMAN	Gene/Protein Processing	[3]
Baculoviral IAP repeat-containing protein 2 (BIRC2)	OTFXFREP	BIRC2_HUMAN	Gene/Protein Processing	[4]
Baculoviral IAP repeat-containing protein 3 (BIRC3)	OT3E95KB	BIRC3_HUMAN	Gene/Protein Processing	[4]
Baculoviral IAP repeat-containing protein 5 (BIRC5)	OTILXZYL	BIRC5_HUMAN	Gene/Protein Processing	[3]
Bcl-2-like protein 1 (BCL2L1)	OTRC5K9O	B2CL1_HUMAN	Gene/Protein Processing	[3]
Bcl-2-like protein 11 (BCL2L11)	OTNQQWFJ	B2L11_HUMAN	Gene/Protein Processing	[5]
CASP8 and FADD-like apoptosis regulator (CFLAR)	OTX14BAS	CFLAR_HUMAN	Gene/Protein Processing	[6]
Cyclin-dependent kinase 6 (CDK6)	OTR95N0X	CDK6_HUMAN	Gene/Protein Processing	[3]
Cytochrome b-245 heavy chain (CYBB)	OTGSG868	CY24B_HUMAN	Gene/Protein Processing	[7]
E3 ubiquitin-protein ligase XIAP	OT24GP9B	XIAP_HUMAN	Gene/Protein Processing	[6]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5934).
2	Emerging therapies for multiple myeloma. Expert Opin Emerg Drugs. 2009 Mar;14(1):99-127.
3	Arsenic trioxide and BIBR1532 synergistically inhibit breast cancer cell proliferation through attenuation of NF-B signaling pathway. Life Sci. 2020 Sep 15;257:118060. doi: 10.1016/j.lfs.2020.118060. Epub 2020 Jul 6.
4	NF-kappaB is essential for the progression of KSHV- and EBV-infected lymphomas in vivo. Blood. 2006 Apr 15;107(8):3295-302. doi: 10.1182/blood-2005-07-2730. Epub 2005 Dec 27.
5	Glutathione S-transferase M1 inhibits dexamethasone-induced apoptosis in association with the suppression of Bim through dual mechanisms in a lymphoblastic leukemia cell line. Cancer Sci. 2010 Mar;101(3):767-73. doi: 10.1111/j.1349-7006.2009.01432.x. Epub 2010 Jan 7.
6	Arsenic trioxide induces apoptosis of human monocytes during macrophagic differentiation through nuclear factor-kappaB-related survival pathway down-regulation. J Pharmacol Exp Ther. 2006 Jan;316(1):304-14. doi: 10.1124/jpet.105.092874. Epub 2005 Sep 20.
7	Caveolin-1 is a negative regulator of NADPH oxidase-derived reactive oxygen species. Free Radic Biol Med. 2014 Aug;73:201-13. doi: 10.1016/j.freeradbiomed.2014.04.029. Epub 2014 May 14.