Details of the Drug

General Information of Drug (ID: DMKTBEH)

Drug Name

ISOTHIAZOLIDINONE ANALOG

Synonyms

ISOTHIAZOLIDINONE ANALOG; CHEMBL382311; IZD; (2S)-N-[(1S)-1-carbamoyl-2-{4-[(5S)-1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl]phenyl}ethyl]-2-acetamido-3-phenylpropanamide; Saturated (S)-IZD; 2cm7; IZD 8; BDBM13465; Isothiazolidinone (IZD) deriv. 6; DB08003

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)

486.5

Logarithm of the Partition Coefficient (xlogp)

0.2

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C23H26N4O6S
IUPAC Name: (2S)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]propan-2-yl]-3-phenylpropanamide
Canonical SMILES: CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)[C@@H]3CC(=O)NS3(=O)=O)C(=O)N
InChI: InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20-/m0/s1
InChIKey: UILYPHAKDBTKQV-UFYCRDLUSA-N