Details of the Drug

General Information of Drug (ID: DM1KCHN)

Drug Name

LY256548

Synonyms

LY-256548; 107889-31-6; LY 25648; SCHEMBL8532777; AC1O5R38; AKOS030552230; 5-(3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene-N-methyl-4-thiazolidinone; 4-Thiazolidinone, 5-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-3-methyl-

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)

333.5

Logarithm of the Partition Coefficient (xlogp)

5.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C19H27NO2S
IUPAC Name: (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)/C=C\\2/C(=O)N(CS2)C
InChI: InChI=1S/C19H27NO2S/c1-18(2,3)13-8-12(9-14(16(13)21)19(4,5)6)10-15-17(22)20(7)11-23-15/h8-10,21H,11H2,1-7H3/b15-10-
InChIKey: IXCMEASJCGKKQS-GDNBJRDFSA-N