CFI-400945   Click here for help

GtoPdb Ligand ID: 8063

Synonyms: CFI 400945 | CFI400945
Compound class: Synthetic organic
Comment: CFI-400945 is first-in-class oral, and selective inhibitor of polo-like kinase 4 (PLK4) [1-2]. It has advanced to clinical evaluation in selected cancer patients.
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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 6
Topological polar surface area 79.48
Molecular weight 534.26
XLogP 5.19
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc2c(c1)C1(CC1c1ccc3c(c1)[nH]nc3C=Cc1ccc(cc1)CN1CC(C)OC(C1)C)C(=O)N2
Isomeric SMILES COc1ccc2c(c1)[C@]1(CC1c1ccc3c(c1)[nH]nc3/C=C/c1ccc(cc1)CN1C[C@H](C)O[C@@H](C1)C)C(=O)N2
InChI InChI=1S/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28?,33-/m0/s1
InChI Key DADASRPKWOGKCU-IHKPOXLFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1R)-2-{3-[(E)-2-(4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}phenyl)ethenyl]-1H-indazol-6-yl}-1-(3-methoxyphenyl)cyclopropane-1-carbaldehyde
Synonyms Click here for help
CFI 400945 | CFI400945
Database Links Click here for help
CAS Registry No. 1338800-06-8
GtoPdb PubChem SID 249565743
PubChem CID 67978713
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