Details of the Drug

General Information of Drug (ID: DMS3ECJ)

Drug Name

Camobucol

Synonyms

AGIX-4207; AGIX-4207 IV; V-protectant (rheumatoid arthritis), AtheroGenics

Indication

Disease Entry	ICD 11	Status	REF
Rheumatoid arthritis	FA20	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

574.9

Logarithm of the Partition Coefficient (xlogp)

11.3

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C33H50O4S2
IUPAC Name: 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]acetic acid
Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)OCC(=O)O)C(C)(C)C
InChI: InChI=1S/C33H50O4S2/c1-29(2,3)22-15-20(16-23(27(22)36)30(4,5)6)38-33(13,14)39-21-17-24(31(7,8)9)28(37-19-26(34)35)25(18-21)32(10,11)12/h15-18,36H,19H2,1-14H3,(H,34,35)
InChIKey: FGBGXESDYFKUFX-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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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
Tumor necrosis factor (TNF)	DTT	TNF	8.51E-01	0.05	0.27

Molecular Expression Atlas (MEA)

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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 800015375)
2	AGIX-4207 [2-[4-[[1-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylethyl]thio]-2,6-bis(1,1-dimethylethyl)phenoxy]acetic acid], a novel ... J Pharmacol Exp Ther. 2005 May;313(2):492-501.