Details of the Drug

General Information of Drug (ID: DMI0TD8)

Drug Name

CI-986

Synonyms

CI-986; CI 986; 5-(3,5-Di-tert-butyl-4-hydroxyphenyl)-1,3,4-thiadiazole-2(3H)-thione; 5-(3,5-Bis(1,1-dimethylethyl)-4-(hydroxyphenyl))-1,3,4-thiadiazole-2(3H)-thione choline salt; Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with 5-(3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)-1,3,4-thiadiazole-2(3H)-thione (1:1); 130116-16-4; AC1MI25H; C16H22N2OS2.C5H14NO; LS-172752; 2,6-ditert-butyl-4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenolate

Indication

Disease Entry	ICD 11	Status	REF
Rheumatoid arthritis	FA20	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

425.7

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

5

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

5

Chemical Identifiers

Formula: C21H35N3O2S2
IUPAC Name: 2,6-ditert-butyl-4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenolate;2-hydroxyethyl(trimethyl)azanium
Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1[O-])C(C)(C)C)C2=NNC(=S)S2.C[N+](C)(C)CCO
InChI: InChI=1S/C16H22N2OS2.C5H14NO/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6;1-6(2,3)4-5-7/h7-8,19H,1-6H3,(H,18,20);7H,4-5H2,1-3H3/q;+1/p-1
InChIKey: BIZSVVIRPJXFOI-UHFFFAOYSA-M

Cross-matching ID

PubChem CID: 3037017
CAS Number: 130116-16-4
TTD ID: D0L8RG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 5-lipoxygenase (5-LOX)	TT2J34L	LOX5_HUMAN	Modulator	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Rheumatoid arthritis

ICD Disease Classification

FA20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Arachidonate 5-lipoxygenase (5-LOX)	DTT	ALOX5	4.15E-01	-0.06	-0.15

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Role of leukotrienes on coronary vasoconstriction in isolated hearts of arthritic rats: effect of in vivo treatment with CI-986, a dual inhibitor of cyclooxygenase and lipoxygenase. Pharmacology. 2000 Jan;60(1):41-6.