ELIMUSERTIB

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Synonyms
Status
Molecule Category Free-form
UNII 7N13IK9LNH

Structure

InChI Key YBXRSCXGRPSTMW-CYBMUJFWSA-N
Smiles C[C@@H]1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1
InChI
InChI=1S/C20H21N7O/c1-13-12-28-10-9-27(13)18-11-15(17-5-8-23-26(17)2)14-3-6-21-20(19(14)24-18)16-4-7-22-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)/t13-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H21N7O
Molecular Weight 375.44
AlogP 2.65
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 84.75
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 28.0

Pharmacology

Mechanism of Action Action Reference
Serine-protein kinase ATR inhibitor INHIBITOR Other PubMed ClinicalTrials
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family Atypical protein kinase FRAP subfamily
- - 24 - -
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family
- 7-332 24 - -
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase RIO family Atypical protein kinase RIO2 subfamily
- - 660 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NAK family
- - 580 - -
Unclassified protein
- 7 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 7-332 24-660 - -

Target Conservation

Protein: Serine-protein kinase ATR
Description: Serine/threonine-protein kinase ATR
Organism : Homo sapiens
Q13535 ENSG00000175054

Cross References

Resources Reference
ChEMBL CHEMBL4647810
FDA SRS 7N13IK9LNH
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