ibcasertib   Click here for help

GtoPdb Ligand ID: 10475

Synonyms: chiauranib (pseudo INN) | CS-2164 | CS2164 | example 32 [US20100298358A1]
Compound class: Synthetic organic
Comment: CS2164 is a multi-target kinase inhibitor that exerts anti-angiogenic, anti-mitotic and anti-inflammatory effects that mediate anti-tumour activity [3]. Via inhibition of Aurora B CS2164 mediates inhibition of histone 3 (H3) phosphorylation which is associated with cell cycle arrest. CS2164 was developed by Chipscreen Biosciences and is claimed in their patent US20100298358A1 [2]. CS2164's chemical structure is an axact match for the INN 'ibcasertib' which was released in the WHO's proposed INN list 127 on 21 July 2022.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 86.47
Molecular weight 435.16
XLogP 4.94
No. Lipinski's rules broken 0
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Canonical SMILES COc1ccc2c(c1)nccc2Oc1ccc2c(c1)cccc2C(=O)Nc1ccccc1N
Isomeric SMILES COc1ccc2c(c1)nccc2Oc1ccc2c(c1)cccc2C(=O)Nc1ccccc1N
InChI InChI=1S/C27H21N3O3/c1-32-18-9-12-22-25(16-18)29-14-13-26(22)33-19-10-11-20-17(15-19)5-4-6-21(20)27(31)30-24-8-3-2-7-23(24)28/h2-16H,28H2,1H3,(H,30,31)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
chiauranib (pseudo INN) | CS-2164 | CS2164 | example 32 [US20100298358A1]
Database Links Click here for help
CAS Registry No. 1256349-48-0 (source: WHO INN record)
GtoPdb PubChem SID 385612234
PubChem CID 49779393
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