ONO-2570366   Click here for help

GtoPdb Ligand ID: 10580

Synonyms: compound 11a [PMID: 31811124] | ONO2570366
PDB Ligand
Compound class: Synthetic organic
Comment: ONO-2570366 is an antagonist of the cysteinyl leukotriene receptors CysLT1 and CysLT2 [1]. It has been used to elucidate the three dimensional structure of the CysLT2 receptor and its ligand-selectivity determinants.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 14
Topological polar surface area 125.4
Molecular weight 584.17
XLogP 5.69
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CCCN1CC(Oc2c1cccc2NC(=O)c1ccc(cc1)OCCCCc1cc(F)ccc1Cl)C(=O)O
Isomeric SMILES OC(=O)CCCN1C[C@H](Oc2c1cccc2NC(=O)c1ccc(cc1)OCCCCc1cc(F)ccc1Cl)C(=O)O
InChI InChI=1S/C30H30ClFN2O7/c31-23-14-11-21(32)17-20(23)5-1-2-16-40-22-12-9-19(10-13-22)29(37)33-24-6-3-7-25-28(24)41-26(30(38)39)18-34(25)15-4-8-27(35)36/h3,6-7,9-14,17,26H,1-2,4-5,8,15-16,18H2,(H,33,37)(H,35,36)(H,38,39)/t26-/m0/s1
InChI Key JCUVQOJHURMRKB-SANMLTNESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-4-(3-carboxypropyl)-8-[[4-[4-(2-chloro-5-fluorophenyl)butoxy]benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
Synonyms Click here for help
compound 11a [PMID: 31811124] | ONO2570366
Database Links Click here for help
GtoPdb PubChem SID 404859027
RCSB PDB Ligand KNW
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