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JNJ-10311795

CAT: 0931-T27660-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T27660-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
518062-14-1
Target
Cysteine Protease
Related Pathways
Proteases/Proteasome
Purity
0.9919
Bioactivity
JNJ-10311795 (RWJ-355871) is a potent dual inhibitor of neutrophil elastase (Ki = 38 nM) and mast cell chymase (Ki = 2.3 nM) with significant anti-inflammatory activity, useful for studying pneumonia.
Smiles
O=C(C=1C=CC=2C=CC=CC2C1)N3CCC(N(C(=O)C4=CC=5C=CC=CC5C=C4C(=O)C(C6=CC=CC=7C=CC=CC76)P(=O)(O)O)C)CC3
Molecular Formula
C40H35N2O6P
Molecular Weight
670.69
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Jnj-10311795

a potent dual inhibitor of neutrophil cathepsin G and mast cell chymase; structure in first source

CAS Number518062-14-1
PubChem CID10146470
IUPAC Name[2-[3-[methyl-[1-(naphthalene-2-carbonyl)piperidin-4-yl]carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
Molecular FormulaC40H35N2O6P
Molecular Weight670.7
XLogP6.4
Topological Polar Surface Area115
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count49
Formal Charge0
Complexity1240
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
Chemical Structure
2D Structure
2D structure of Jnj-10311795
CAS: 518062-14-1
CID: 10146470
Formula: C40H35N2O6P
MW: 670.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight670.7
XLogP36.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass670.22327384
Monoisotopic Mass670.22327384
Topological Polar Surface Area115 Ų
Heavy Atom Count49
Formal Charge0
Complexity1240
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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