Details of the Drug

General Information of Drug (ID: DM4KQUS)

Drug Name

Ac-Asp-Glu-Val-Asp-CHO

Synonyms

ICE INHIBITOR; AC1L1HX4; SCHEMBL13194679; AL010; AKOS015916330; AN-30897; N-Acetyl-Asp-Glu-Val-Asp-al, > =95%, powder; I14-51535; 4-[(2-acetamido-4-hydroxy-4-oxobutanoyl)amino]-5-[[1-[(4-hydroxy-1,4-dioxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid; 4-(3-carboxy-2-acetamidopropanamido)-4-({1-[(1-carboxy-3-oxopropan-2-yl)carbamoyl]-2-methylpropyl}carbamoyl)butanoic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

502.5

Logarithm of the Partition Coefficient (xlogp)

-2.6

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C20H30N4O11
IUPAC Name: 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES: CC(C)C(C(=O)NC(CC(=O)O)C=O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C
InChI: InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)
InChIKey: UMBVAPCONCILTL-UHFFFAOYSA-N