istisociclib   Click here for help

GtoPdb Ligand ID: 13068

Synonyms: compound 28 [PMID: 37967851] | KB-0742 | KB0742
Compound class: Synthetic organic
Comment: KB-0742 is a small molecule CDK9 inhibitor [1-2]. The chemical structure for KB-0742 matches that for the INN istisociclib from WHO proposed INN list 131 (August 2024).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 66.01
Molecular weight 287.4
XLogP 2.48
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC(CC)C1=NC2=CC=NN2C(=C1)N[C@H]3CC[C@@H](C3)N
Isomeric SMILES CCC(CC)C1=NC2=CC=NN2C(=C1)N[C@H]3CC[C@@H](C3)N
InChI InChI=1S/C16H25N5/c1-3-11(4-2)14-10-16(19-13-6-5-12(17)9-13)21-15(20-14)7-8-18-21/h7-8,10-13,19H,3-6,9,17H2,1-2H3/t12-,13-/m0/s1
InChI Key VYKCLMALANGCDF-STQMWFEESA-N
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
cyclin dependent kinase 9 Hs Inhibitor Inhibition 8.2 pIC50 - 1
pIC50 8.2 (IC50 6x10-9 M) [1]
Description: Inhibition of CDK9/Cyclin T1
cyclin dependent kinase 2 Hs Inhibitor Inhibition 6.4 pIC50 - 1
pIC50 6.4 (IC50 3.97x10-7 M) [1]
Description: Inhibition of CDK2/Cyclin A