gartisertib   Click here for help

GtoPdb Ligand ID: 11647

Synonyms: M-4344 | M4344 | VX-803 | VX803
Compound class: Synthetic organic
Comment: M4344 (VX-803) is a small molecule, ATP-competitive, selective and orally deliverable inhibitor of the DNA damage response pathway kinase, ataxia telangiectasia and rad3-related (ATR) [1]. The chemical structure of M4344 matches that for gartisertib, which was surfaced in WHO Proposed list 125 in July 2021.
Click here for help

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.

✖

View interactive charts of activity data across species
2D Structure
Click here for help

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.

✖
Click here for structure editor
Physico-chemical Properties
Click here for help

Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. 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.

✖
Hydrogen bond acceptors 11
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 134.22
Molecular weight 541.24
XLogP -0.11
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help

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.

✖
Canonical SMILES Fc1cnc2n(c1)nc(c2C(=O)Nc1cncc(c1N1CCC(CC1)C(=O)N1CCN(CC1)C1COC1)F)N
Isomeric SMILES C1CN(CCC1C(=O)N1CCN(CC1)C1COC1)c1c(cncc1NC(=O)c1c2ncc(cn2nc1N)F)F
InChI InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37)
InChI Key QAYHKBLKSXWOEO-UHFFFAOYSA-N
No information available.
Summary of Clinical Use Click here for help
M4344 is being evaluated for anti-tumourigenic effects in advanced solid tumours.
Clinical Trials
Clinical Trial ID Title Type Source Comment References
NCT04149145 Trial of M4344 and Niraparib in Patients With Poly (ADP-ribose) Polymerase (PARP) Resistant Recurrent Ovarian Cancer Phase 1 Interventional University of Alabama at Birmingham
NCT02278250 First in Human Study of M4344 in Participants With Advanced Solid Tumors Phase 1 Interventional EMD Serono