compound 21 [PMID: 34141085]   Click here for help

GtoPdb Ligand ID: 11600

Compound class: Synthetic organic
Comment: Compound 21 is an orally bioavailable tankyrase inhibitor that was designed for antitumour potential [1]. It is active in vitro against cancer cell lines and in in vivo cancer models.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 105.09
Molecular weight 499.17
XLogP 5.91
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1c(cccc1C(F)(F)F)Cn1c(=O)n(C[C@@H]2CC[C@H](CC2)C(=O)O)c(=O)c2c1cccc2C
Isomeric SMILES N#Cc1c(cccc1C(F)(F)F)Cn1c(=O)n(C[C@@H]2CC[C@H](CC2)C(=O)O)c(=O)c2c1cccc2C
InChI InChI=1S/C26H24F3N3O4/c1-15-4-2-7-21-22(15)23(33)32(13-16-8-10-17(11-9-16)24(34)35)25(36)31(21)14-18-5-3-6-20(19(18)12-30)26(27,28)29/h2-7,16-17H,8-11,13-14H2,1H3,(H,34,35)/t16-,17-
InChI Key QDVBJHFEZRTDHU-QAQDUYKDSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
Database Links Click here for help
BindingDB Ligand 50495333
CAS Registry No. 1498300-35-8 (source: PubChem)
ChEMBL Ligand CHEMBL3109649
GtoPdb PubChem SID 442878634
PubChem CID 72549782
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