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
CAS Number: 518062-14-1
TTD ID: D01YIO

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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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)

MEA Detail

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.