Details of the Drug

General Information of Drug (ID: DMZ1DW0)

Drug Name

4-(5-tert-Butyl-[1,3]dithian-2-yl)-benzonitrile

Synonyms

CHEMBL90342; SCHEMBL8950639; ZINC584599047; ZINC584599044

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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

277.5

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C15H19NS2
IUPAC Name: 4-(5-tert-butyl-1,3-dithian-2-yl)benzonitrile
Canonical SMILES: CC(C)(C)C1CSC(SC1)C2=CC=C(C=C2)C#N
InChI: InChI=1S/C15H19NS2/c1-15(2,3)13-9-17-14(18-10-13)12-6-4-11(8-16)5-7-12/h4-7,13-14H,9-10H2,1-3H3
InChIKey: JBVUMTNJGGTVQA-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gamma-aminobutyric acid receptor (GAR)	TTNJYV2	NOUNIPROTAC	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis of carbon-11-, fluorine-18-, and iodine-125-labeled GABAA-gated chloride ion channel blockers: substituted 5-tert-butyl-2-phenyl-1,3-dith... J Med Chem. 1995 Jul 7;38(14):2663-71.