ELIMUSERTIB

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN

Structure
InChI Key YBXRSCXGRPSTMW-CYBMUJFWSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Serine-protein kinase ATR inhibitor Other PubMed ClinicalTrials
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C8
- 9800 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- 11000 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 7000 - - -
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
- 7-36 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 - -
Enzyme Transferase
- 3270 - - -
Unclassified protein
- 7 - - -

Cross References

Resources Reference
ChEMBL CHEMBL4647810
CONTENTS