Details of the Drug

General Information of Drug (ID: DM1JOZN)

Drug Name

PMID27998201-Compound-9

Indication

Disease Entry	ICD 11	Status	REF
Rheumatoid arthritis	FA20	Patented	[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)

6.2

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C28H30N4O2
IUPAC Name: N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-(4-phenylphenyl)benzamide
Canonical SMILES: CC(C)CC(C(=O)N(C)N(C)C#N)NC(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)C3=CC=CC=C3
InChI: InChI=1S/C28H30N4O2/c1-20(2)17-26(28(34)32(4)31(3)19-29)30-27(33)25-12-8-11-24(18-25)23-15-13-22(14-16-23)21-9-6-5-7-10-21/h5-16,18,20,26H,17H2,1-4H3,(H,30,33)
InChIKey: PYEQDWCBKMTPFO-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cathepsin B (CTSB)	TTF2LRI	CATB_HUMAN	Inhibitor	[1]
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

Rheumatoid arthritis

ICD Disease Classification

FA20

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	Cathepsin B and L inhibitors: a patent review (2010 - present).Expert Opin Ther Pat. 2017 Jun;27(6):643-656.