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potrasertib   Click here for help

GtoPdb Ligand ID: 13216

Synonyms: example 77 [WO2018090939]
Compound class: Synthetic organic
Comment: The chemical structure for potrasertib was obtained from proposed INN list 130 (Feb. 2024), in which the compound is described as a serine/ threonine kinase inhibitor with antineoplastic action. Structure match in patents indicates that potrasertib is a Wee1 kinase inhibitor [1-2] (assignee Impact Therapeutics). Impact Therapeutics' pipeline declares one Wee1 inhibitor with code IMP7068, so this might be potrasertib.
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Click here for structure editor
Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 9
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 79.14
Molecular weight 565.5
XLogP 3.1
No. Lipinski's rules broken 1

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES CC1=CC(=CC=C1N2C[C@H](C)N(C)[C@H](C)C2)NC3=NC4=C(C=N3)C(=O)N(C5=C(C=CC=C5Cl)Cl)C6=NCCN46
Isomeric SMILES ClC1=C(C(=CC=C1)Cl)N2C=3N(C4=C(C2=O)C=NC(=N4)NC5=CC(=C(C=C5)N6C[C@H](N([C@H](C6)C)C)C)C)CCN3
InChI InChI=1S/C28H30Cl2N8O/c1-16-12-19(8-9-23(16)36-14-17(2)35(4)18(3)15-36)33-27-32-13-20-25(34-27)37-11-10-31-28(37)38(26(20)39)24-21(29)6-5-7-22(24)30/h5-9,12-13,17-18H,10-11,14-15H2,1-4H3,(H,32,33,34)/t17-,18+
InChI Key BNVDJVMTLDUCGH-HDICACEKSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
example 77 [WO2018090939]
Database Links Click here for help
CAS Registry No. 2226938-19-6 (source: WHO INN record)
GtoPdb PubChem SID 491299998
PubChem CID 139503236
Search Google for chemical match using the InChIKey BNVDJVMTLDUCGH-HDICACEKSA-N
Search Google for chemicals with the same backbone BNVDJVMTLDUCGH
UniChem Compound Search for chemical match using the InChIKey BNVDJVMTLDUCGH-HDICACEKSA-N
UniChem Connectivity Search for chemical match using the InChIKey BNVDJVMTLDUCGH-HDICACEKSA-N