IDASANUTLIN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII QSQ883V35U

Structure

InChI Key TVTXCJFHQKSQQM-LJQIRTBHSA-N
Smiles COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChI
InChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(38-24)28(39)37-22-11-8-16(29(40)41)12-23(22)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)/t24-,25-,27+,31-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H29Cl2F2N3O4
Molecular Weight 616.49
AlogP 6.94
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 111.45
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 42.0

Pharmacology

Mechanism of Action Action Reference
Tumour suppressor p53/oncoprotein Mdm2 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Other nuclear protein
- 6-10 0.15-9.8 - -
Transcription factor
- 9-10 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 6-70 0.15-9.8 - -

Target Conservation

Protein: Tumour suppressor p53/oncoprotein Mdm2
Description: Cellular tumor antigen p53
Organism : Homo sapiens
P04637 ENSG00000141510
Protein: Tumour suppressor p53/oncoprotein Mdm2
Description: E3 ubiquitin-protein ligase Mdm2
Organism : Homo sapiens
Q00987 ENSG00000135679

Cross References

Resources Reference
ChEMBL CHEMBL2402737
DrugBank DB12325
FDA SRS QSQ883V35U
PubChem 53358942
SureChEMBL SCHEMBL442856
ZINC ZINC000096273105
CONTENTS