RP-6685   Click here for help

GtoPdb Ligand ID: 12656

Synonyms: RP-0006685 | RP6685
Compound class: Synthetic organic
Comment: RP-6685 orally bioavailable compound that inhibits the polymerase activity of POLθ [1]. It was designed for potential synthetic lethality in BRCA-mutant positive breast and ovarian cancers.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 83.41
Molecular weight 497.37
XLogP 3.02
No. Lipinski's rules broken 0
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Canonical SMILES C(#CC1=CC=C(N)N=N1)CN(C2=CC=C(C=C2)F)C(=O)CC3=NC=C(C=C3C(F)(F)F)C(F)(F)F
Isomeric SMILES C1=CC(=CC=C1N(CC#CC2=NN=C(C=C2)N)C(=O)CC3=C(C=C(C=N3)C(F)(F)F)C(F)(F)F)F
InChI InChI=1S/C22H14F7N5O/c23-14-3-6-16(7-4-14)34(9-1-2-15-5-8-19(30)33-32-15)20(35)11-18-17(22(27,28)29)10-13(12-31-18)21(24,25)26/h3-8,10,12H,9,11H2,(H2,30,33)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
RP-0006685 | RP6685
Database Links Click here for help
CAS Registry No. 2832047-80-8 (source: PubChem)
GtoPdb PubChem SID 483123204
PubChem CID 165413021
Search Google for chemical match using the InChIKey LHFFKHVGAKIDNO-UHFFFAOYSA-N
Search Google for chemicals with the same backbone LHFFKHVGAKIDNO
UniChem Compound Search for chemical match using the InChIKey LHFFKHVGAKIDNO-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey LHFFKHVGAKIDNO-UHFFFAOYSA-N