peposertib   Click here for help

GtoPdb Ligand ID: 9766

Synonyms: example 136 [WO2014183850] | M3814 | MSC2490484A | nedisertib (deleted INN)
Compound class: Synthetic organic
Comment: Peposertib (M-3814) is an orally available inhibitor of DNA-dependent protein kinase (DNA-PK), that is being investiated for potential antineoplastic activity [3]. Experimental evidence indicates that M-3814 potentiates the effect of radiotherapy in several xenotransplanted human tumour types [1], an effect that is being evaluated in human cancer patients in a clinical trial. The compound is claimed as example 136 in patent WO2014183850 [2].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 93.49
Molecular weight 481.13
XLogP 3.24
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COc1ccc(nn1)C(c1cc(c(cc1Cl)F)c1ncnc2c1ccc(c2)N1CCOCC1)O
Isomeric SMILES COc1ccc(nn1)[C@H](c1cc(c(cc1Cl)F)c1ncnc2c1ccc(c2)N1CCOCC1)O
InChI InChI=1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3/t24-/m0/s1
InChI Key MOWXJLUYGFNTAL-DEOSSOPVSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(S)-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
International Nonproprietary Names Click here for help
INN number INN
10777 peposertib
Synonyms Click here for help
example 136 [WO2014183850] | M3814 | MSC2490484A | nedisertib (deleted INN)
Database Links Click here for help
CAS Registry No. 1637542-33-6 (source: WHO INN record)
GtoPdb PubChem SID 354702239
PubChem CID 86292849
Search Google for chemical match using the InChIKey MOWXJLUYGFNTAL-DEOSSOPVSA-N
Search Google for chemicals with the same backbone MOWXJLUYGFNTAL
Search PubMed clinical trials peposertib
Search PubMed titles peposertib
Search PubMed titles/abstracts peposertib
Search UniChem for chemical match using the InChIKey MOWXJLUYGFNTAL-DEOSSOPVSA-N
Search UniChem for chemicals with the same backbone MOWXJLUYGFNTAL