NTP42   Click here for help

GtoPdb Ligand ID: 11537

Synonyms: NTP-42
Compound class: Synthetic organic
Comment: NTP42 is a thromboxane receptor antagonist [3-4]. Its chemical structure is claimed in patent WO2016203314A1 [2]. TP signalling has demonstrable importance in the development and progression of pulmonary arterial hypertension (PAH). ATXA Therapeutics are progressing NTP42 into early stage clinical evaluation.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 125.9
Molecular weight 515.13
XLogP 5.47
No. Lipinski's rules broken 1
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Canonical SMILES N#Cc1ccc(c(c1)S(=O)(=O)NC(=O)NC(C)(C)C)Oc1cccc(c1)c1ccc(cc1)OC(F)F
Isomeric SMILES N#Cc1ccc(c(c1)S(=O)(=O)NC(=O)NC(C)(C)C)Oc1cccc(c1)c1ccc(cc1)OC(F)F
InChI InChI=1S/C25H23F2N3O5S/c1-25(2,3)29-24(31)30-36(32,33)22-13-16(15-28)7-12-21(22)34-20-6-4-5-18(14-20)17-8-10-19(11-9-17)35-23(26)27/h4-14,23H,1-3H3,(H2,29,30,31)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Database Links Click here for help
Specialist databases
GPCRdb Ligand NTP42
Other databases
GtoPdb PubChem SID 441604909
PubChem CID 124147085
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