lartesertib   Click here for help

GtoPdb Ligand ID: 12319

Synonyms: compound 1M [PMID: 34662544] | M-4076 | M4076
PDB Ligand
Compound class: Synthetic organic
Comment: Lartesertib (M4076) is an inhibitor of checkpoint kinase ataxia telangiectasia-mutated (ATM) [1-2], a kinase that initiates a DNA damage response following detection of double-strand breaks in DNA (a characteristic of cancer). ATM inhibition is under investigation as a mechanism to treat cancer. M4076 is a stable single atropisomer of the non-enantiomeric structure that is represented here [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 88.47
Molecular weight 448.17
XLogP 1.77
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc2ncc3c(c2cc1c1cn(nc1C)C)n(c1c(F)cncc1OC)c(=O)n3C
Isomeric SMILES Cc1nn(cc1c1c(cc2c(c1)c1c(cn2)n(c(=O)n1c1c(cncc1OC)F)C)OC)C
InChI InChI=1S/C23H21FN6O3/c1-12-15(11-28(2)27-12)13-6-14-17(7-19(13)32-4)26-9-18-21(14)30(23(31)29(18)3)22-16(24)8-25-10-20(22)33-5/h6-11H,1-5H3
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
12544 lartesertib
Synonyms Click here for help
compound 1M [PMID: 34662544] | M-4076 | M4076
Database Links Click here for help
CAS Registry No. 2020089-41-0 (source: PubChem)
GtoPdb PubChem SID 479821110
PubChem CID 122599280
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