RV1729   

GtoPdb Ligand ID: 10162

Synonyms: RV-1729
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].
2D Structure
Click here for structure editor
Physico-chemical Properties
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
SMILES / InChI / InChIKey
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)
InChI Key UBLOHCIYTDRGJH-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
6-[2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-5-yl]-N,N-bis(2-methoxyethyl)hex-5-ynamide
Synonyms
RV-1729
Database Links
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
Search UniChem for chemical match using the InChIKey UBLOHCIYTDRGJH-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone UBLOHCIYTDRGJH