Details of the Drug

General Information of Drug (ID: DM6J2UZ)

Drug Name

MCC950

Synonyms

MCC950; 210826-40-7; MCC-950; CP-456773; CHEMBL3183703; N-[[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]carbonyl]-4-(1-hydroxy-1-methylethyl)-2-furansulfonamide; MCC 950; DSSTox_RID_82252; DSSTox_CID_27301; DSSTox_GSID_47301; SCHEMBL6521858; GTPL8228; DTXSID2047301; MolPort-042-579-517; EX-A1052; BCP15729; Tox21_300462; BDBM50155926; ZINC34025113; AKOS030238802; SB19010; NCGC00254269-01; NCGC00248064-01; HY-12815; CAS-210826-40-7; 1-[4-(1-Hydroxy-1-methylethyl)-2-furylsulfonyl]-3-[(1,2,3,5,6,7-hexahydro-s-indacene)-4-yl]urea

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

404.5

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C20H24N2O5S
IUPAC Name: 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea
Canonical SMILES: CC(C)(C1=COC(=C1)S(=O)(=O)NC(=O)NC2=C3CCCC3=CC4=C2CCC4)O
InChI: InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
InChIKey: HUUSXLKCTQDPGL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9910393
CAS Number: 210826-40-7
TTD ID: D09FGL

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Caterpiller protein 1.1 (NLRP3)	TT4EN8X	NLRP3_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Neuronal acetylcholine receptor subunit alpha-5 (CHRNA5)	OTGIL2YD	ACHA5_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	A small-molecule inhibitor of the NLRP3 inflammasome for the treatment of inflammatory diseases. Nat Med. 2015 Mar;21(3):248-55.
2	The role of 5-nicotinic acetylcholine receptor/NLRP3 signaling pathway in lung adenocarcinoma cell proliferation and migration. Toxicology. 2022 Mar 15;469:153120. doi: 10.1016/j.tox.2022.153120. Epub 2022 Feb 4.