RV1729   Click here for help

GtoPdb Ligand ID: 10162

Synonyms: RV-1729
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: RV1729 is a clinical stage PI3Kγδ inhibitor that is being developed by Janssen Biotech subsidiary RespiVert (and licensed to Pulmatrix in 2017). The chemical structure is claimed in patent WO/2012/052753 [1-2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 15
Topological polar surface area 163.51
Molecular weight 734.27
XLogP 5.8
No. Lipinski's rules broken 2
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Canonical SMILES COCCN(C(=O)CCCC#Cc1cccc2c1c(=O)n(c(n2)Cn1nc(c2c1ncnc2N)c1cccc(c1)O)Cc1ccccc1Cl)CCOC
Isomeric SMILES COCCN(C(=O)CCCC#Cc1cccc2c1c(=O)n(c(n2)Cn1nc(c2c1ncnc2N)c1cccc(c1)O)Cc1ccccc1Cl)CCOC
InChI InChI=1S/C39H39ClN8O5/c1-52-20-18-46(19-21-53-2)33(50)17-5-3-4-10-26-12-9-16-31-34(26)39(51)47(23-28-11-6-7-15-30(28)40)32(44-31)24-48-38-35(37(41)42-25-43-38)36(45-48)27-13-8-14-29(49)22-27/h6-9,11-16,22,25,49H,3,5,17-21,23-24H2,1-2H3,(H2,41,42,43)
Classification Click here for help
Compound class Synthetic organic
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Database Links Click here for help
BindingDB Ligand 200639
CAS Registry No. 1293915-42-0 (source: PubChem)
ChEMBL Ligand CHEMBL3919512
GtoPdb PubChem SID 381118872
PubChem CID 52913198
Search Google for chemical match using the InChIKey UBLOHCIYTDRGJH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone UBLOHCIYTDRGJH
UniChem Compound Search for chemical match using the InChIKey UBLOHCIYTDRGJH-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey UBLOHCIYTDRGJH-UHFFFAOYSA-N