culmerciclib   Click here for help

GtoPdb Ligand ID: 12077

Compound class: Synthetic organic
Comment: We obtained the chemical structure for culmerciclib from the WHO's proposed INN list 127 (21 July 2022). In this document it was described as a cyclin-dependent kinase inhibitor and antineoplastic. This Chemical structure mapped to PubChem CID 122544510, and to a structure in Nanjing Mingde New Drug Research and Development Company's patent WO2016141881A1 [1] which claims selective CDK4/6 inhibitors as anticancer drugs.
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 5
Topological polar surface area 83.79
Molecular weight 446.23
XLogP 4.09
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 Fc1cnc(nc1c1ccc2c(c1)c(C(C)C)n(n2)C)Nc1ccc(cn1)N1CCNCC1
Isomeric SMILES Fc1c(nc(nc1)Nc1ncc(cc1)N1CCNCC1)c1cc2c(n(nc2cc1)C)C(C)C
InChI InChI=1S/C24H27FN8/c1-15(2)23-18-12-16(4-6-20(18)31-32(23)3)22-19(25)14-28-24(30-22)29-21-7-5-17(13-27-21)33-10-8-26-9-11-33/h4-7,12-15,26H,8-11H2,1-3H3,(H,27,28,29,30)
InChI Key LLFOBMRPWNABCB-UHFFFAOYSA-N
Bioactivity Comments
We have been unable to find quantitative data for culmerciclib at its proposed molecular target(s).