Details of the Drug

General Information of Drug (ID: DMVZ0ND)

Drug Name

PMID27998201-Compound-5

Indication

Disease Entry	ICD 11	Status	REF
Chronic obstructive pulmonary disease	CA22	Patented	[1]
Cirrhosis	DB93	Patented	[1]
Gastrointestinal disease	DE2Z	Patented	[1]
Multiple sclerosis	8A40	Patented	[1]
Psoriasis vulgaris	EA90	Patented	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

479.6

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C23H27F2N3O2S2
IUPAC Name: (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfanyl)-2-[[(2S)-1,1-difluoro-1-(4-methylsulfanylphenoxy)pent-3-yn-2-yl]amino]propanamide
Canonical SMILES: CC#C[C@@H](C(OC1=CC=C(C=C1)SC)(F)F)N[C@@H](CSCC2CC2)C(=O)NC3(CC3)C#N
InChI: InChI=1S/C23H27F2N3O2S2/c1-3-4-20(23(24,25)30-17-7-9-18(31-2)10-8-17)27-19(14-32-13-16-5-6-16)21(29)28-22(15-26)11-12-22/h7-10,16,19-20,27H,5-6,11-14H2,1-2H3,(H,28,29)/t19-,20-/m0/s1
InChIKey: UKRDTRXIEUADJU-PMACEKPBSA-N

Cross-matching ID

Repurposed Drugs (RPD)

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 F (CTSF)	TTJOKD1	CATF_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

Chronic obstructive pulmonary disease

ICD Disease Classification

CA22

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.