Details of the Drug

General Information of Drug (ID: DM9NPE4)

Drug Name

M826

Synonyms

compound 4sx

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

575.7

Logarithm of the Partition Coefficient (xlogp)

0.4

Rotatable Bond Count (rotbonds)

18

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C28H45N7O6
IUPAC Name: 3-[2-[5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid
Canonical SMILES: CCCCCCN(C)CC(=O)C(CC(=O)O)NC(=O)C(CC)N1C=C(N=C(C1=O)NCC2=NON=C2C)C(C)(C)C
InChI: InChI=1S/C28H45N7O6/c1-8-10-11-12-13-34(7)16-22(36)19(14-24(37)38)30-26(39)21(9-2)35-17-23(28(4,5)6)31-25(27(35)40)29-15-20-18(3)32-41-33-20/h17,19,21H,8-16H2,1-7H3,(H,29,31)(H,30,39)(H,37,38)
InChIKey: XIMITGPWYYFUQF-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Caspase-1 (CASP1)	TTCQIBE	CASP1_HUMAN	Inhibitor	[1]
Caspase-3 (CASP3)	TTPF2QI	CASP3_HUMAN	Inhibitor	[1]
Caspase-4 (CASP4)	TT3VZ8D	CASP4_HUMAN	Inhibitor	[1]
Caspase-5 (CASP5)	TTWR48J	CASP5_HUMAN	Inhibitor	[1]
Caspase-7 (CASP7)	TTM7Y45	CASP7_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Novel pyrazinone mono-amides as potent and reversible caspase-3 inhibitors. Bioorg Med Chem Lett. 2005 Feb 15;15(4):1173-80.