IDASANUTLIN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category UNKNOWN
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

Bioactivity

Mechanism of Action Action Reference
Tumour suppressor p53/oncoprotein Mdm2 inhibitor INHIBITOR PubMed
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
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Other nuclear protein
- 6-6 0 - -
Transcription factor
- 9-10 - - -
Assay Description Organism Bioactivity Reference
Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by HTRF assay Homo sapiens 6.0 nM
Cytotoxicity against human SJSA1 cells expressing wild type p53 assessed as growth inhibition by MTT assay Homo sapiens 10.0 nM
Cytotoxicity against human RKO cells expressing wild type p53 assessed as growth inhibition by MTT assay Homo sapiens 70.0 nM
Cytotoxicity against human HCT116 cells expressing wild type p53 assessed as growth inhibition by MTT assay Homo sapiens 10.0 nM
Antiproliferative activity against human SJSA1 cells assessed as inhibition of EdU incorporation after 1 hr by Click-iT EdU HCS assay in presence of 10% human serum Homo sapiens 45.0 nM
Binding affinity to human MDM2 by by Surface Plasmon Resonace (SPR) spectroscopy binding assay Homo sapiens 0.15 nM
Cytotoxicity against human SJSA1 cells assessed as growth inhibition after 16 hrs by EdU incorporation assay in presence of 10% human serum Homo sapiens 45.0 nM
Inhibition of p53-MDM2 (unknown origin) interaction using 0.2% BSA buffer after 1 hr by HTRF assay Homo sapiens 10.0 nM
Inhibition of p53-MDM2 (unknown origin) interaction using 0.02% BSA buffer after 1 hr by HTRF assay Homo sapiens 9.0 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens 2.01 %
Inhibition of MDM2 (unknown origin) Homo sapiens 6.0 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 9.64 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -6.744 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.74 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 1.75 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 1.75 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.74 %
Binding affinity to HDM2 (unknown origin) Homo sapiens 9.8 nM

Cross References

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