Details of the Drug

General Information of Drug (ID: DMRJ4B1)

Drug Name

N-benzoyl-phenylalanyl-glycine-nitrile

Synonyms

phenylalanine derivative, 43; SCHEMBL5517755; CHEMBL371466; BDBM20119

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): 0

Molecular Weight (mw)

307.3

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C18H17N3O2
IUPAC Name: N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
Canonical SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)NCC#N)NC(=O)C2=CC=CC=C2
InChI: InChI=1S/C18H17N3O2/c19-11-12-20-18(23)16(13-14-7-3-1-4-8-14)21-17(22)15-9-5-2-6-10-15/h1-10,16H,12-13H2,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKey: WEIUVZVWLANUJJ-INIZCTEOSA-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]

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Molecular Interaction Atlas (MIA)

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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)

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References

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