KC-130   Click here for help

GtoPdb Ligand ID: 12845

Synonyms: compound 8 [PMID: 37220641] | KC130
Compound class: Synthetic organic
Comment: KC-130 is a selective, covalent inhibitor of ZAK (leucine-zipper and sterile-α motif kinase). It was designed using a novel integrated computational workflow named Kin-Cov, that was built to improve the development of covalent kinase inhibitors [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 148.8
Molecular weight 668.67
XLogP 3.17
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES C=CC(=O)N1CCC(C1)OC2=NNC3=C2C=C(C=N3)C4=CN(C5=C(C(=CC=C5F)NS(=O)(=O)C6=CC=CC(=C6)C7=CC=CC=C7)F)N=N4
Isomeric SMILES FC1=CC=C(NS(C2=CC=CC(C3=CC=CC=C3)=C2)(=O)=O)C(F)=C1N4N=NC(C5=CN=C6NN=C(OC7CCN(C(C=C)=O)C7)C6=C5)=C4
InChI InChI=1S/C33H26F2N8O4S/c1-2-29(44)42-14-13-23(18-42)47-33-25-16-22(17-36-32(25)38-39-33)28-19-43(41-37-28)31-26(34)11-12-27(30(31)35)40-48(45,46)24-10-6-9-21(15-24)20-7-4-3-5-8-20/h2-12,15-17,19,23,40H,1,13-14,18H2,(H,36,38,39)
InChI Key BTVPMDAMCUGYJV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(3-(4-(3-((1-Acryloylpyrrolidin-3-yl)oxy)-1H-pyrazolo[3,4-b]pyridin-5-yl)-1H-1,2,3-triazol-1-yl)-2,4-difluorophenyl)-[1,1′-biphenyl]-3-sulfonamide
Synonyms Click here for help
compound 8 [PMID: 37220641] | KC130
Database Links Click here for help
GtoPdb PubChem SID 483123393
PubChem CID 168433319
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