BAY 2965501   Click here for help

GtoPdb Ligand ID: 12625

Synonyms: BAY-2965501 | BAY2965501
Compound class: Synthetic organic
Comment: BAY 2965501 is a potential first-in-class inhibitor of the atypical protein kinase C isoform protein kinase C zeta (PKCζ). It was developed for anti-tumour potential. The chemical structure was disclosed during the 'First Disclosures of New Drug Candidates' session at the April 2023 (Orlando) meeting of the AACR.
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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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 CDK toolkit. 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 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 136.31
Molecular weight 414.46
XLogP 1.01
No. Lipinski's rules broken 0
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.

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Canonical SMILES C[C@H](C(=O)N)N(C1=CC=C(C=C1)F)C2=NC(=C(C(=O)C3=CC=C(C=C3)OC)S2)N
Isomeric SMILES COC1=CC=C(C=C1)C(=O)C2=C(N)N=C(S2)N([C@H](C)C(N)=O)C3=CC=C(F)C=C3
InChI InChI=1S/C20H19FN4O3S/c1-11(19(23)27)25(14-7-5-13(21)6-8-14)20-24-18(22)17(29-20)16(26)12-3-9-15(28-2)10-4-12/h3-11H,22H2,1-2H3,(H2,23,27)/t11-/m1/s1
InChI Key HSBUVKDEUUJREZ-LLVKDONJSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-2-(N-[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
Synonyms Click here for help
BAY-2965501 | BAY2965501
Database Links Click here for help
GtoPdb PubChem SID 479821415
PubChem CID 166792554
Search Google for chemical match using the InChIKey HSBUVKDEUUJREZ-LLVKDONJSA-N
Search Google for chemicals with the same backbone HSBUVKDEUUJREZ
UniChem Compound Search for chemical match using the InChIKey HSBUVKDEUUJREZ-LLVKDONJSA-N
UniChem Connectivity Search for chemical match using the InChIKey HSBUVKDEUUJREZ-LLVKDONJSA-N