Details of the Drug

General Information of Drug (ID: DMXYQWG)

Drug Name

N-(tert-butoxycarbonyl)-leucyl-glycine-nitrile

Synonyms

dipeptide-derived nitrile, 7; CHEMBL200160; SCHEMBL6257676; BDBM20087; tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-3-methylbutyl]carbamate

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): 0

Molecular Weight (mw)

269.34

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C13H23N3O3
IUPAC Name: tert-butyl N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
Canonical SMILES: CC(C)C[C@@H](C(=O)NCC#N)NC(=O)OC(C)(C)C
InChI: InChI=1S/C13H23N3O3/c1-9(2)8-10(11(17)15-7-6-14)16-12(18)19-13(3,4)5/h9-10H,7-8H2,1-5H3,(H,15,17)(H,16,18)/t10-/m0/s1
InChIKey: OMQSGXGRANQGLE-JTQLQIEISA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cathepsin K (CTSK)	TTDZN01	CATK_HUMAN	Inhibitor	[1]
Cathepsin L (CTSL)	TT36ETB	CATL1_HUMAN	Inhibitor	[1]
Cathepsin S (CTSS)	TTUMQVO	CATS_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

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
Cathepsin K (CTSK)	DTT	CTSK	2.85E-01	-1.14	-2.61

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Interaction of papain-like cysteine proteases with dipeptide-derived nitriles. J Med Chem. 2005 Dec 1;48(24):7688-707.