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.
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2D Structure
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Physico-chemical Properties
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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
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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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide Computed by Lexi
International Nonproprietary Names Click here for help
INN number INN
11686 gartisertib
Synonyms Click here for help
M-4344 | M4344 | VX-803 | VX803
Database Links Click here for help
BindingDB Ligand 412060
CAS Registry No. 1613191-99-3 (source: WHO INN record)
GtoPdb PubChem SID 442878673
PubChem CID 86720912
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UniChem Compound Search for chemical match using the InChIKey QAYHKBLKSXWOEO-UHFFFAOYSA-N
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