RABUSERTIB

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Synonyms
Status
Molecule Category Free-form
UNII 3S9L1NU6U7
EPA CompTox DTXSID50238417

Structure

InChI Key SYYBDNPGDKKJDU-ZDUSSCGKSA-N
Smiles Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1
InChI
InChI=1S/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H22BrN5O3
Molecular Weight 436.31
AlogP 2.87
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 97.4
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Mechanism of Action Action Reference
Serine/threonine-protein kinase Chk1 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase CHK1 subfamily
- 10.4 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 10.4-920 - - -

Target Conservation

Protein: Serine/threonine-protein kinase Chk1
Description: Serine/threonine-protein kinase Chk1
Organism : Homo sapiens
O14757 ENSG00000149554

Cross References

Resources Reference
ChEBI 124917
ChEMBL CHEMBL3039517
DrugBank DB11662
FDA SRS 3S9L1NU6U7
Guide to Pharmacology 7960
PubChem 11955855
SureChEMBL SCHEMBL304747
ZINC ZINC000070466463
CONTENTS