TEMUTERKIB

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Synonyms
Status
Molecule Category Free-form
UNII V0Q46LFE6F

Structure

InChI Key JNPRPMBJODOFEC-UHFFFAOYSA-N
Smiles Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1
InChI
InChI=1S/C22H27N7O2S/c1-22(2)19-15(20(30)29(22)9-8-28-10-12-31-13-11-28)14-17(32-19)16-4-6-23-21(25-16)26-18-5-7-24-27(18)3/h4-7,14H,8-13H2,1-3H3,(H,23,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H27N7O2S
Molecular Weight 453.57
AlogP 2.71
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 88.41
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Mechanism of Action Action Reference
Mitogen-activated protein kinase; ERK1/ERK2 inhibitor INHIBITOR Other PubMed

Target Conservation

Protein: Mitogen-activated protein kinase; ERK1/ERK2
Description: Mitogen-activated protein kinase 3
Organism : Homo sapiens
P27361 ENSG00000102882
Protein: Mitogen-activated protein kinase; ERK1/ERK2
Description: Mitogen-activated protein kinase 1
Organism : Homo sapiens
P28482 ENSG00000100030

Cross References

Resources Reference
ChEMBL CHEMBL4650285
FDA SRS V0Q46LFE6F
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