Details of the Drug

General Information of Drug (ID: DM1VE6S)

Drug Name

Acetyl-Ile-Glu-Thr-Asp-aldehyde

Synonyms

Ac-IETD-CHO; 191338-86-0; CHEMBL478695; Ac-Ile-Glu-Thr-Asp-CHO; SCHEMBL20257131; N-acetyl-Ile-Glu-Thr-Asp-aldehyde; ZINC14947181; BDBM50340547; Acetyl-isoleucyl-glutamyl-threonyl-aspartal; 338A860; N-Acetyl-Ile-Glu-Thr-Asp-al, ~99% (TLC), powder; (4S)-4-{[(1S,2R)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-4-[(2S,3S)-2-acetamido-3-methylpentanamido]butanoic acid

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): 3

Molecular Weight (mw)

502.5

Logarithm of the Partition Coefficient (xlogp)

-2

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C21H34N4O10
IUPAC Name: (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)C
InChI: InChI=1S/C21H34N4O10/c1-5-10(2)17(22-12(4)28)20(34)24-14(6-7-15(29)30)19(33)25-18(11(3)27)21(35)23-13(9-26)8-16(31)32/h9-11,13-14,17-18,27H,5-8H2,1-4H3,(H,22,28)(H,23,35)(H,24,34)(H,25,33)(H,29,30)(H,31,32)/t10-,11+,13-,14-,17-,18-/m0/s1
InChIKey: AXTKTZHLZLOIIO-PBEPODTISA-N

Cross-matching ID

PubChem CID: 11466200
TTD ID: D0N8TA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Caspase 8 messenger RNA (CASP8 mRNA)	TT6SZNG	CASP8_HUMAN	Inhibitor	[2]
Caspase-8 (CASP8)	TTEVCT0	CASP8_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Caspase 8 messenger RNA (CASP8 mRNA)	DTT	CASP8	8.78E-06	1.43	4.51

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	The atomic-resolution structure of human caspase-8, a key activator of apoptosis. Structure. 1999 Sep 15;7(9):1135-43.
2	Synthesis and in vitro evaluation of sulfonamide isatin Michael acceptors as small molecule inhibitors of caspase-6. J Med Chem. 2009 Apr 23;52(8):2188-91.