PBF-999   Click here for help

GtoPdb Ligand ID: 13188

Synonyms: example 42 [US9447095] | PBF999
Compound class: Synthetic organic
Comment: PBF-999 is a dual adenosine A2A receptor antagonist/phosphodiesterase 10A inhibitor. It was developed for immunomodulating and antineoplastic potential. Inhibition of PDE10A has been repositioned for the treatment of metabolic and neurological disorders [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 90.73
Molecular weight 294.11
XLogP -0.47
No. Lipinski's rules broken 0
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Canonical SMILES C#CCNC1=C(C(=NC(=N1)N2C=NC=N2)N)Br
Isomeric SMILES BrC=1C(=NC(=NC1N)N2N=CN=C2)NCC#C
InChI InChI=1S/C9H8BrN7/c1-2-3-13-8-6(10)7(11)15-9(16-8)17-5-12-4-14-17/h1,4-5H,3H2,(H3,11,13,15,16)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
example 42 [US9447095] | PBF999
Database Links Click here for help
BindingDB Ligand 247392
CAS Registry No. 1620909-95-6 (source: PubChem)
ChEMBL Ligand CHEMBL3942498
GtoPdb PubChem SID 491299970
PubChem CID 77107498
Search Google for chemical match using the InChIKey OQCWNHHZPYJHQR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OQCWNHHZPYJHQR
UniChem Compound Search for chemical match using the InChIKey OQCWNHHZPYJHQR-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey OQCWNHHZPYJHQR-UHFFFAOYSA-N