DANUSERTIB

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Synonyms
Status
Molecule Category Free-form
UNII M3X659D0FY

Structure

InChI Key XKFTZKGMDDZMJI-HSZRJFAPSA-N
Smiles CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChI
InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H30N6O3
Molecular Weight 474.57
AlogP 2.64
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 93.8
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Serine/threonine-protein kinase Aurora inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- 462 - - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- 13-79 - 2.5-79 -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase SLK subfamily
- 621 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- 5-25 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase FGFR family
- 47 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 407-669 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- 31 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 155 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Trk family
- 30 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 161-432 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
80-150 5-669 - 2.5 -
Plasmodium falciparum D6
857 - - - -
Trypanosoma brucei brucei
600 300 - - -
Trypanosoma brucei rhodesiense
150 - - - -

Cross References

Resources Reference
ChEBI 94490
ChEMBL CHEMBL402548
DrugBank DB11778
FDA SRS M3X659D0FY
Guide to Pharmacology 7937
PDB 627
PubChem 11442891
SureChEMBL SCHEMBL466509
ZINC ZINC000006718723
CONTENTS