basroparib   Click here for help

GtoPdb Ligand ID: 12611

Synonyms: STP-1002 | STP1002
Compound class: Synthetic organic
Comment: Basroparib (STP1002) is an inhibitor of the poly (ADP-ribose) polymerase family enzymes tankyrase (TNKS) and tankyrase 2 (TNKS2) [3]. It was developed for anti-tumour potential, and is reported to be devoid of the the on-target gastro-intestinal toxicity that is associated with earlier tankyrase inhibitors. Tankyrase inhibition antagonises Wnt/β-catenin pathway signalling, a pro-proliferative pathway that is hyperactivated in a number of cancers [1-2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 94.36
Molecular weight 421.4
XLogP 0.91
No. Lipinski's rules broken 0
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Canonical SMILES CN1C2=C(C(=O)NC(=N2)N3CCN(CC3)C4=C(C=C(C=C4F)OCCOC)F)N=N1
Isomeric SMILES FC1=C(C(=CC(=C1)OCCOC)F)N2CCN(CC2)C=3NC(C4=C(N3)N(N=N4)C)=O
InChI InChI=1S/C18H21F2N7O3/c1-25-16-14(23-24-25)17(28)22-18(21-16)27-5-3-26(4-6-27)15-12(19)9-11(10-13(15)20)30-8-7-29-2/h9-10H,3-8H2,1-2H3,(H,21,22,28)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-(4-(2,6-difluoro-4-(2-methoxyethoxy)phenyl)piperazin-1-yl)-3-methyl-3,6-dihydro-7H-[1,2,3]triazolo [4,5-d]pyrimidin-7-one
International Nonproprietary Names Click here for help
INN number INN
11960 basroparib
Synonyms Click here for help
STP-1002 | STP1002
Database Links Click here for help
CAS Registry No. 1858179-75-5 (source: WHO INN record)
ChEMBL Ligand CHEMBL5095091
GtoPdb PubChem SID 479821401
PubChem CID 137017382
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UniChem Compound Search for chemical match using the InChIKey ALDDPEMJJONRDI-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ALDDPEMJJONRDI-UHFFFAOYSA-N