Details of the Drug

General Information of Drug (ID: DMBRJ3C)

Drug Name

JNJ-10329670

Synonyms

Cathepsin S inhibitors (autoimmune disease); Cathepsin S inhibitors (autoimmune disease), J&J PRD; Cathepsin S inhibitors (autoimmune disease), Johnson & Johnson

Indication

Disease Entry	ICD 11	Status	REF
Autoimmune diabetes	5A10	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

651.1

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C30H34ClF3N6O3S
IUPAC Name: 5-chloro-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-one
Canonical SMILES: CN1C2=C(C=C(C=C2)Cl)N(C1=O)C3CCN(CC3)CCCN4C5=C(CN(CC5)S(=O)(=O)C)C(=N4)C6=CC=C(C=C6)C(F)(F)F
InChI: InChI=1S/C30H34ClF3N6O3S/c1-36-26-9-8-22(31)18-27(26)40(29(36)41)23-10-15-37(16-11-23)13-3-14-39-25-12-17-38(44(2,42)43)19-24(25)28(35-39)20-4-6-21(7-5-20)30(32,33)34/h4-9,18,23H,3,10-17,19H2,1-2H3
InChIKey: NVAHQQYCEWEDKM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10168449
CAS Number: 400797-24-2
TTD ID: D0V5LJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cathepsin S (CTSS)	TTUMQVO	CATS_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2353).