MRTX0902   Click here for help

GtoPdb Ligand ID: 11966

Synonyms: MRTX-0902
PDB Ligand
Compound class: Synthetic organic
Comment: MRTX0902 is an inhibitor of the SOS Ras/Rac guanine nucleotide exchange factor 1 (SOS1) that is intended to target the RAS pathway in KRAS positive tumours. It ws developed by Mirati Therapeutics and its chemical structure was disclosed at the AACR spring meeting in 2022. Full details were published in the Journal of Medicinal Chemistry in July 2022 [3]. MRTX0902 disrupts the protein-protein interaction between SOS1 and KRAS, it is orally bioavailable and can cross the blood-brain barrier. SOS1 is a key activator of KRAS function, so inhibiting their interaction is being explored as novel mechanism to combat KRAS-driven cancers [1-2].
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Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

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2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 86.96
Molecular weight 388.2
XLogP 3.7
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES N#Cc1cccc(c1C)[C@H](Nc1nnc(c2c1cc(nc2)N1CCOCC1)C)C
Isomeric SMILES C[C@@H](Nc1nnc(C)c2c1cc(nc2)N1CCOCC1)c1cccc(C#N)c1C
InChI InChI=1S/C22H24N6O/c1-14-17(12-23)5-4-6-18(14)15(2)25-22-19-11-21(28-7-9-29-10-8-28)24-13-20(19)16(3)26-27-22/h4-6,11,13,15H,7-10H2,1-3H3,(H,25,27)/t15-/m1/s1
InChI Key ILPWEAHQRAWJIU-OAHLLOKOSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
MRTX-0902
Database Links Click here for help
GtoPdb PubChem SID 464244107
PubChem CID 156526655
RCSB PDB Ligand NKF, NKF
Search Google for chemical match using the InChIKey ILPWEAHQRAWJIU-OAHLLOKOSA-N
Search Google for chemicals with the same backbone ILPWEAHQRAWJIU
UniChem Compound Search for chemical match using the InChIKey ILPWEAHQRAWJIU-OAHLLOKOSA-N
UniChem Connectivity Search for chemical match using the InChIKey ILPWEAHQRAWJIU-OAHLLOKOSA-N