TM30089   Click here for help

GtoPdb Ligand ID: 1905

Synonyms: CAY 10471 | CAY-10471 | CAY10471
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: TM30089 (CAY 10471) is a selective, insurmountable DP2 receptor antagonist that reduces orthosteric ligand (PGD2) binding capacity (Bmax) without affecting PGD2 affinity [1]. It is a ramatroban analogue. We represent the structure without specified stereochemistry.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 87.99
Molecular weight 416.12
XLogP 3.46
No. Lipinski's rules broken 0
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Canonical SMILES OC(=O)Cn1c2CCC(Cc2c2c1cccc2)N(S(=O)(=O)c1ccc(cc1)F)C
Isomeric SMILES OC(=O)Cn1c2CCC(Cc2c2c1cccc2)N(S(=O)(=O)c1ccc(cc1)F)C
InChI InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-15)17-4-2-3-5-19(17)24(20)13-21(25)26/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)
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Compound class Synthetic organic
IUPAC Name Click here for help
2-[3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
Synonyms Click here for help
CAY 10471 | CAY-10471 | CAY10471
Database Links Click here for help
Specialist databases
GPCRdb Ligand TM30089
Other databases
CAS Registry No. 844639-57-2 (source: Scifinder)
ChEMBL Ligand CHEMBL1643768
GtoPdb PubChem SID 135650058
PubChem CID 11384493
Search Google for chemical match using the InChIKey CANCTKXGRVNXFP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CANCTKXGRVNXFP
UniChem Compound Search for chemical match using the InChIKey CANCTKXGRVNXFP-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CANCTKXGRVNXFP-UHFFFAOYSA-N