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Laropiprant analog

CAT: 0013-GTR19210038-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210038-01Size:25 mg
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Description
This compound is a selective antagonist of the prostaglandin D2 receptor DP1 (PTGDR) . It is a valuable research tool for investigating the role of the PGD2/DP1 pathway in allergic inflammation, asthma, and sleep regulation, utilizing both in vitro and in vivo experimental models.
CAS Number
2043025-96-1
Field of Research
Pharmacology & Drug Discovery
Smiles
C (N1C=2C (C3=C1[C@@H] (CC (O) =O) CC3) =CC (F) =CC2S (N) (=O) =O) C4=CC=C (Cl) C=C4
Molecular Formula
C20H18ClFN2O4S
Molecular Weight
436.88
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-(4-(4-Chlorobenzyl)-7-fluoro-5-sulfamoyl-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)aceticacid
CAS Number2043025-96-1
PubChem CID164946710
IUPAC Name2-[4-[(4-chlorophenyl)methyl]-7-fluoro-5-sulfamoyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
Molecular FormulaC20H18ClFN2O4S
Molecular Weight436.9
XLogP2.9
Topological Polar Surface Area111
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity724
SMILES
C1CC2=C(C1CC(=O)O)N(C3=C2C=C(C=C3S(=O)(=O)N)F)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H18ClFN2O4S/c21-13-4-1-11(2-5-13)10-24-19-12(7-18(25)26)3-6-15(19)16-8-14(22)9-17(20(16)24)29(23,27)28/h1-2,4-5,8-9,12H,3,6-7,10H2,(H,25,26)(H2,23,27,28)
InChIKey
MQHJBUMNFVRSCJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(4-(4-Chlorobenzyl)-7-fluoro-5-sulfamoyl-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)aceticacid
CAS: 2043025-96-1
CID: 164946710
Formula: C20H18ClFN2O4S
MW: 436.9
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight436.9
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass436.0659841
Monoisotopic Mass436.0659841
Topological Polar Surface Area111 Ų
Heavy Atom Count29
Formal Charge0
Complexity724
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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