RO-5045337

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Search structure


Synonyms	Mdm2 antagonist ro5045337 R 7112 RG-7112 RG7112 RO5045337 Ro-5045337
Status
Molecule Category	UNKNOWN
UNII	Q8MI0X869M
EPA CompTox	DTXSID60240182


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	QBGKPEROWUKSBK-QPPIDDCLSA-N
Smiles	CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1
InChI	InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C38H48Cl2N4O4S
Molecular Weight	727.8
AlogP	7.75
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	9.0
Polar Surface Area	82.52
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	49.0

Assay Description	Organism	Bioactivity	Reference
Cytotoxicity against human RKO cells expressing wild type p53 assessed as cell viability after 5 days by MTT assay	Homo sapiens	400.0 nM
Cytotoxicity against human SJSA1 cells expressing wild type p53 assessed as cell viability after 5 days by MTT assay	Homo sapiens	300.0 nM
Cytotoxicity against human HCT116 cells expressing wild type p53 assessed as cell viability after 5 days by MTT assay	Homo sapiens	500.0 nM
Inhibition of N-terminal human recombinant MDM2 assessed as inhibition of protein interaction with p53 by HTRF assay	Homo sapiens	18.0 nM
Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by HTRF assay	Homo sapiens	18.0 nM
Inhibition of Humanized-Xenopus MDM2 (13-119 amino acids) interaction with p53 by SPR analysis	Homo sapiens	220.0 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	581.0 nM
Binding affinity to human MDM2 by by Surface Plasmon Resonace (SPR) spectroscopy binding assay	Homo sapiens	2.9 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	581.0 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	11.35 %
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	0.15 %		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	0.15 %
Inhibition of MDM2 (unknown origin) by HTRF assay	Homo sapiens	18.0 nM
Binding affinity to recombinant human GST-tagged HDM2	Homo sapiens	10.7 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2386346
DrugBank	DB14793
FDA SRS	Q8MI0X869M
Guide to Pharmacology	9599
PDB	1F0
PubChem	57406853
SureChEMBL	SCHEMBL12704861
ZINC	ZINC000096270381

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).