Details of the Drug

General Information of Drug (ID: DMC6GUA)

Drug Name

Peptide alpha-keto-beta-aldehyde-based inhibitors

Synonyms

CHEMBL48605; BDBM50090643; (3S)-3-[(Ac-L-Leu-L-Leu-)Amino]-6-guanidino-2-oxohexanal; (S)-2-Acetylamino-4-methyl-pentanoic acid {(S)-1-[(S)-4-guanidino-1-(2-oxo-acetyl)-butylcarbamoyl]-3-methyl-butyl}-amide

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): 1

Molecular Weight (mw)

454.6

Logarithm of the Partition Coefficient (xlogp)

0.3

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C21H38N6O5
IUPAC Name: (2S)-2-acetamido-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
Canonical SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C=O)NC(=O)C
InChI: InChI=1S/C21H38N6O5/c1-12(2)9-16(25-14(5)29)19(31)27-17(10-13(3)4)20(32)26-15(18(30)11-28)7-6-8-24-21(22)23/h11-13,15-17H,6-10H2,1-5H3,(H,25,29)(H,26,32)(H,27,31)(H4,22,23,24)/t15-,16-,17-/m0/s1
InChIKey: SDHUBIMNNXCDCV-ULQDDVLXSA-N

Cross-matching ID

PubChem CID: 10095492
TTD ID: D08TWJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cathepsin L (CTSL)	TT36ETB	CATL1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis and kinetic evaluation of peptide alpha-keto-beta-aldehyde-based inhibitors of trypsin-like serine proteases. J Pharm Pharmacol. 2001 Apr;53(4):473-80.