TEMUTERKIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: V0Q46LFE6F

Structure
InChI Key JNPRPMBJODOFEC-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Mitogen-activated protein kinase; ERK1/ERK2 inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK subfamily
- 5 - 0.064 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pancreatic Neoplasms 2 D010190 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Leukemia, Myeloid, Acute 1 D015470 ClinicalTrials
Glioblastoma 1 D005909 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL4650285
FDA SRS V0Q46LFE6F
PDB KE8
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