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CP-199331

CAT: 0013-GTR19241804-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19241804-03Size:100 mg
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Description
CP-199331 is a potent and selective cysLT1 receptor antagonist with comparable in vitro activity to zafirlukast and pranlukast. It exhibits favorable pharmacokinetics in rodent and primate models and, unlike some analogs, has shown no hepatotoxicity in monkeys, supporting its utility for respiratory inflammation research.
CAS Number
158102-93-3
Smiles
O[C@H]1C=2C (OC[C@H]1CC3=C (OC) C=CC (NS (C (F) (F) F) (=O) =O) =C3) =CC=C (OCC4=NC=5C (S4) =CC (F) =C (F) C5) C2
Molecular Formula
C26H21F5N2O6S2
Molecular Weight
616.58
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CP-199331

a cysteinyl LT(1) receptor antagonist; structure in first source

CAS Number158102-93-3
PubChem CID9895247
IUPAC NameN-[3-[[(3R,4R)-6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-methoxyphenyl]-1,1,1-trifluoromethanesulfonamide
Molecular FormulaC26H21F5N2O6S2
Molecular Weight616.6
XLogP5.3
Topological Polar Surface Area144
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity990
SMILES
COC1=C(C=C(C=C1)NS(=O)(=O)C(F)(F)F)C[C@@H]2COC3=C([C@@H]2O)C=C(C=C3)OCC4=NC5=CC(=C(C=C5S4)F)F
InChI
InChI=1S/C26H21F5N2O6S2/c1-37-21-4-2-15(33-41(35,36)26(29,30)31)7-13(21)6-14-11-39-22-5-3-16(8-17(22)25(14)34)38-12-24-32-20-9-18(27)19(28)10-23(20)40-24/h2-5,7-10,14,25,33-34H,6,11-12H2,1H3/t14-,25-/m1/s1
InChIKey
OFYJBLBCZNRWLC-DLUDVSRJSA-N
Chemical Structure
2D Structure
2D structure of CP-199331
CAS: 158102-93-3
CID: 9895247
Formula: C26H21F5N2O6S2
MW: 616.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight616.6
XLogP35.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass616.07611955
Monoisotopic Mass616.07611955
Topological Polar Surface Area144 Ų
Heavy Atom Count41
Formal Charge0
Complexity990
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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