General Information of the Compound
Compound ID
CP0270369
Compound Name
(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido]propanamido]-4-oxobutanoic acid
    Show/Hide
Synonyms
(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido]propanamido]-4-oxobutanoic acid
143313-51-3
1600AH
AC1NSK2K
Ac-Tyr-Val-Ala-Asp-Aldehyde
Ac-Tyr-Val-Ala-Asp-H
Ac-Yvad-cho
Acetyl-tyrosyl-valyl-alanyl-aspartal
BDBM10355
CHEMBL37630
Caspase-1 Inhibitor I
IL-1beta Converting Enzyme (ICE) Inhibitor I
L-709049
MolPort-016-580-695
N-acetyl-Tyr-Val-Ala-Asp aldehyde
N-acetyl-Tyr-Val-Ala-Asp-aldehyde
NCGC00167338-01
SCHEMBL4349143
ZINC3915255
acetyl-Tyr-Val-Ala-Asp-aldehyde
    Show/Hide
Structure
Formula
C23H32N4O8
Molecular Weight
492.529
Canonical SMILES
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
    Show/Hide
InChI
InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1
    Show/Hide
InChIKey
LPIARALSGDVZEP-SJVNDZIOSA-N
Physicochemical Property
logP
-0.7567
Rotatable Bonds
13
Heavy Atom Count
35
Polar Areas
191
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
7
Complexity
35

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 5311139
SID: 14908496
ChEMBL ID
CHEMBL37630
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT05058, Interleukin-1 beta
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 2000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( L-709049 )
Drug Name L-709049
Target(s)
Caspase-1 (CASP1)
 Target Info 
Inhibitor