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KP496

CAT: 0926-SIA79903-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-SIA79903-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
217799-03-6
Smiles
CC (C) C1=CSC (=N1) COC2=CC=CC (=C2) CN (CCCCNS (=O) (=O) C3=CC=C (C=C3) Cl) S (=O) (=O) C4=CC=CC=C4C (=O) O
Molecular Formula
C31H34ClN3O7S3
Molecular Weight
692.3 g/mol
Controlled
No

Chemical Information

KP-496

a dual antagonist at the cysteinyl leukotriene receptor 1 and the thromboxane A(2) receptor

CAS Number217799-03-6
PubChem CID11578433
IUPAC Name2-[4-[(4-chlorophenyl)sulfonylamino]butyl-[[3-[(4-propan-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]methyl]sulfamoyl]benzoic acid
Molecular FormulaC31H34ClN3O7S3
Molecular Weight692.3
XLogP5.8
Topological Polar Surface Area188
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count16
Heavy Atom Count45
Formal Charge0
Complexity1140
SMILES
CC(C)C1=CSC(=N1)COC2=CC=CC(=C2)CN(CCCCNS(=O)(=O)C3=CC=C(C=C3)Cl)S(=O)(=O)C4=CC=CC=C4C(=O)O
InChI
InChI=1S/C31H34ClN3O7S3/c1-22(2)28-21-43-30(34-28)20-42-25-9-7-8-23(18-25)19-35(45(40,41)29-11-4-3-10-27(29)31(36)37)17-6-5-16-33-44(38,39)26-14-12-24(32)13-15-26/h3-4,7-15,18,21-22,33H,5-6,16-17,19-20H2,1-2H3,(H,36,37)
InChIKey
WMMCMKVGDPXYQS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of KP-496
CAS: 217799-03-6
CID: 11578433
Formula: C31H34ClN3O7S3
MW: 692.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight692.3
XLogP35.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count16
Exact Mass691.1247416
Monoisotopic Mass691.1247416
Topological Polar Surface Area188 Ų
Heavy Atom Count45
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5766930KP496

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