itacnosertib   Click here for help

GtoPdb Ligand ID: 10632

Synonyms: example 11 [WO2014151871A9] | TP-0184 | TP0184
Compound class: Synthetic organic
Comment: The chemical structure that was submitted to the WHO for the INN itacnosertib is identical to the structure of example 11 that is claimed in Tolero Pharmaceuticals' patent WO2014151871A9 [1]. The INN submission declares itacnosertib as a 'serine/threonine kinase inhibitor'. Data presented in WO2014151871A9 provide evidence of example 11's activity as an inhibitor of the activin A receptor type 1 (ACVR1; a.k.a. ALK2) which is a Type I receptor serine/threonine kinase. Tolero have declared an ACVR1-targeting oncology programme on their pipeline webpage. The research code provided is TP-0184, but to date (Dec 2020) there has been no formal name>structure disclosure for this compound.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 91.33
Molecular weight 468.24
XLogP 3.11
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(ccc1N1CCN(CC1)C)Nc1nccc(n1)Nc1cccnc1c1ccccn1
Isomeric SMILES COc1cc(ccc1N1CCN(CC1)C)Nc1nccc(n1)Nc1cccnc1c1ccccn1
InChI InChI=1S/C26H28N8O/c1-33-14-16-34(17-15-33)22-9-8-19(18-23(22)35-2)30-26-29-13-10-24(32-26)31-21-7-5-12-28-25(21)20-6-3-4-11-27-20/h3-13,18H,14-17H2,1-2H3,(H2,29,30,31,32)
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
11326 itacnosertib
Synonyms Click here for help
example 11 [WO2014151871A9] | TP-0184 | TP0184
Database Links Click here for help
CAS Registry No. 1628870-27-8 (source: WHO INN record)
GtoPdb PubChem SID 404859079
PubChem CID 86290265
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