TOMIVOSERTIB

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Synonyms
Status
Molecule Category Free-form
UNII U2H19X4WBV

Structure

InChI Key HKTBYUWLRDZAJK-UHFFFAOYSA-N
Smiles Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1
InChI
InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H20N6O2
Molecular Weight 340.39
AlogP 1.63
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 114.93
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Mechanism of Action Action Reference
MAP kinase-interacting serine/threonine-protein kinase 1/2 inhibitor INHIBITOR Other ClinicalTrials Other Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase DAPK family
- 131 - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MAPKAPK family CAMK protein kinase MNK subfamily
- 1-6 - 3-5 87.8-98.8
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CLK family
- 787 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1-787 - 3-5 40.6-98.8
Mus musculus
- 15.8 - - 80

Target Conservation

Protein: MAP kinase-interacting serine/threonine-protein kinase 1/2
Description: MAP kinase-interacting serine/threonine-protein kinase 1
Organism : Homo sapiens
Q9BUB5 ENSG00000079277
Protein: MAP kinase-interacting serine/threonine-protein kinase 1/2
Description: MAP kinase-interacting serine/threonine-protein kinase 2
Organism : Homo sapiens
Q9HBH9 ENSG00000099875

Cross References

Resources Reference
ChEMBL CHEMBL4073443
DrugBank DB15219
FDA SRS U2H19X4WBV
Guide to Pharmacology 10167
PDB N45
PubChem 118598754
SureChEMBL SCHEMBL17362622
ZINC ZINC000575623807
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