QR-6401   Click here for help

GtoPdb Ligand ID: 12511

Synonyms: compound 23 [PMID: 36923916] | QR6401
Compound class: Synthetic organic
Comment: QR-6401 is a macrocyclic CDK2 inhibitor [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 1
Topological polar surface area 78.32
Molecular weight 423.55
XLogP 2.95
No. Lipinski's rules broken 0
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Canonical SMILES CC(C)(C)N1C2=CC(=N1)[C@H]3CC[C@H](C3)CC(=O)N[C@@H]4C[C@H](C4)OCC5=CC=CC(=N5)N2
Isomeric SMILES CC(C)(C)N1N=C2C=C1NC3=CC=CC(CO[C@H]4C[C@@H](C4)NC(=O)C[C@@H]5CC[C@H]2C5)=N3
InChI InChI=1S/C24H33N5O2/c1-24(2,3)29-22-13-20(28-29)16-8-7-15(9-16)10-23(30)26-18-11-19(12-18)31-14-17-5-4-6-21(25-17)27-22/h4-6,13,15-16,18-19H,7-12,14H2,1-3H3,(H,25,27)(H,26,30)/t15-,16+,18-,19-/m1/s1
Bioactivity Comments
Orally administered QR-6401 induces an antitumour effect in OVCAR3 ovarian cancer xenoraft mice [1].
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
cyclin dependent kinase 2 Hs Inhibitor Inhibition 9.4 pIC50 - 1
pIC50 9.4 (IC50 3.7x10-10 M) [1]
Description: Inhibition of CDK2/cyclin E1
cyclin dependent kinase 1 Hs Inhibitor Inhibition 7.7 pIC50 - 1
pIC50 7.7 (IC50 2.2x10-8 M) [1]
Description: Inhibition of CDK1/cyclin A2