Details of the Drug

General Information of Drug (ID: DM7OTQS)

Drug Name
JNJ-10311795
Synonyms
JNJ-10311795; CHEMBL374027; 518062-14-1; SCHEMBL1260969; GTPL6563; BDBM50208224; Phosphonic acid, (2-(3-((methyl(1-(2-naphthalenylcarbonyl)-4-piperidinyl)amino)carbonyl)-2-naphthalenyl)-1-(1-naphthalenyl)-2-oxoethyl)-; Phosphonic acid, P-(2-(3-((methyl(1-(2-naphthalenylcarbonyl)-4-piperidinyl)amino)carbonyl)-2-naphthalenyl)-1-(1-naphthalenyl)-2-oxoethyl)-; [2-[3-[methyl-[1-(naphthalene-2-carbonyl)piperidin-4-yl]carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
Indication
Disease Entry ICD 11 Status REF
Chronic obstructive pulmonary disease CA22 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 670.7
Logarithm of the Partition Coefficient (xlogp) 6.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C40H35N2O6P
IUPAC Name
[2-[3-[methyl-[1-(naphthalene-2-carbonyl)piperidin-4-yl]carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
Canonical SMILES
CN(C1CCN(CC1)C(=O)C2=CC3=CC=CC=C3C=C2)C(=O)C4=CC5=CC=CC=C5C=C4C(=O)C(C6=CC=CC7=CC=CC=C76)P(=O)(O)O
InChI
InChI=1S/C40H35N2O6P/c1-41(32-19-21-42(22-20-32)39(44)31-18-17-26-9-2-3-11-28(26)23-31)40(45)36-25-30-13-5-4-12-29(30)24-35(36)37(43)38(49(46,47)48)34-16-8-14-27-10-6-7-15-33(27)34/h2-18,23-25,32,38H,19-22H2,1H3,(H2,46,47,48)
InChIKey
XUJQPDQURBZEGJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10146470
ChEBI ID
CHEMBL374027
CAS Number
518062-14-1
TTD ID
D01YIO
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin G (CTSG) TTQAJF1 CATG_HUMAN Inhibitor [2]
Chymase (CYM) TT8VUE0 CMA1_HUMAN Inhibitor [2]
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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 G (CTSG) DTT CTSG 1.80E-01 -0.43 -1.03
Chymase (CYM) DTT CMA1 3.36E-05 -0.62 -3.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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. (Ligand id: 6563).
2 Discovery of potent, selective, orally active, nonpeptide inhibitors of human mast cell chymase. J Med Chem. 2007 Apr 19;50(8):1727-30.