Details of the Drug

General Information of Drug (ID: DMBY6CQ)

Drug Name

SDZ-87-469

Synonyms

SDZ-87-469; AC1OCEZP; CHEMBL328466; SCHEMBL10689408; SDZ-87469

Indication

Disease Entry	ICD 11	Status	REF
Coronary artery disease	BA80	Terminated	[1]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

368.4

Topological Polar Surface Area

Not Available

Rotatable Bond Count

5

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

2

Chemical Identifiers

Formula: C19H23Cl2NS
IUPAC Name: (E)-N-[(3-chloro-1-benzothiophen-7-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride
Canonical SMILES: CC(C)(C)C#C/C=C/CN(C)CC1=C2C(=CC=C1)C(=CS2)Cl.Cl
InChI: InChI=1S/C19H22ClNS.ClH/c1-19(2,3)11-6-5-7-12-21(4)13-15-9-8-10-16-17(20)14-22-18(15)16;/h5,7-10,14H,12-13H2,1-4H3;1H/b7-5+;
InChIKey: INNKFGGCJAUIMK-GZOLSCHFSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Squalene monooxygenase (SQLE)	TTE14XG	ERG1_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Coronary artery disease

ICD Disease Classification

BA80

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Squalene monooxygenase (SQLE)	DTT	SQLE	7.14E-03	0.45	2.51

Molecular Expression Atlas (MEA)

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References

1	Chemotherapy of fungal diseases. 1990. Page(525-550).
2	Effects of squalene epoxidase inhibitors on Candida albicans. Antimicrob Agents Chemother. 1992 Aug;36(8):1779-81.
3	Characterization of squalene epoxidase activity from the dermatophyte Trichophyton rubrum and its inhibition by terbinafine and other antimycotic agents. Antimicrob Agents Chemother. 1996 Feb;40(2):443-7.
4	Ellagitannins and hexahydroxydiphenoyl esters as inhibitors of vertebrate squalene epoxidase. J Nat Prod. 2001 Aug;64(8):1010-4.
5	Synthesis and biological activity of a novel squalene epoxidase inhibitor, FR194738. Bioorg Med Chem Lett. 2004 Feb 9;14(3):633-7.
6	Squalene epoxidase as hypocholesterolemic drug target revisited. Prog Lipid Res. 2003 Jan;42(1):37-50.