Details of the Drug

General Information of Drug (ID: DMUJS4Y)

Drug Name

N-(4-phenylbenzoyl)-phenylalanyl-glycine-nitrile

Synonyms

phenylalanine derivative, 44; CHEMBL200235; BDBM20120

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)

383.4

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C24H21N3O2
IUPAC Name: N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide
Canonical SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)NCC#N)NC(=O)C2=CC=C(C=C2)C3=CC=CC=C3
InChI: InChI=1S/C24H21N3O2/c25-15-16-26-24(29)22(17-18-7-3-1-4-8-18)27-23(28)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-14,22H,16-17H2,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKey: DWFFMEGYLGKXHE-QFIPXVFZSA-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.