Details of the Drug

General Information of Drug (ID: DMCG6EK)

Drug Name

5-tert-Butyl-2-(4-ethynyl-phenyl)-[1,3]dithiane

Synonyms

120076-03-1; 1,3-Dithiane, 5-(1,1-dimethylethyl)-2-(4-ethynylphenyl)-, trans-; ACMC-20mopv; CHEMBL90399; SCHEMBL8950548; CTK0F9221; DTXSID40625630; HKLYPSSDHPAOJM-UHFFFAOYSA-N; 2-(4-ethynylphenyl)-5-t-butyl-1,3-dithiane; 5-tert-Butyl-2-(4-ethynylphenyl)-1,3-dithiane

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): 1

Molecular Weight (mw)

276.5

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C16H20S2
IUPAC Name: 5-tert-butyl-2-(4-ethynylphenyl)-1,3-dithiane
Canonical SMILES: CC(C)(C)C1CSC(SC1)C2=CC=C(C=C2)C#C
InChI: InChI=1S/C16H20S2/c1-5-12-6-8-13(9-7-12)15-17-10-14(11-18-15)16(2,3)4/h1,6-9,14-15H,10-11H2,2-4H3
InChIKey: HKLYPSSDHPAOJM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 22421021
CAS Number: 120076-03-1
TTD ID: D0H1VB

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)

MIA Detail

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.