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pelcitoclax   Click here for help

GtoPdb Ligand ID: 13069

Synonyms: APG-1252 | APG1252 | BM-1252
Compound class: Synthetic organic
Comment: Pelcitoclax (APG-1252) is a phosphate produg [2]. Its active metabolite (APG-1252-M1/APG-1244) is a dual inhibitor of Bcl-2/Bcl-XL that has anti-tumour activity [1].

pelcitoclax is commercially available from our sponsors

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 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 17
Hydrogen bond donors 4
Rotatable bonds 25
Topological polar surface area 283.52
Molecular weight 1281.85
XLogP 7.19
No. Lipinski's rules broken 4

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 CC(C)N1C(=C(C(=C1C2=CC=C(C=C2)Cl)C3=CC(=CC(=C3)F)N4CCN(CC4)C5=CC=C(C=C5)NS(=O)(=O)C6=CC=C(C(=C6)S(=O)(=O)C(F)(F)F)N[C@H](CCN7CCC(CC7)C(=O)OCCCP(=O)(O)O)CSC8=CC=CC=C8)S(=O)(=O)C)C
Isomeric SMILES CC1=C(C(=C(N1C(C)C)C2=CC=C(C=C2)Cl)C3=CC(=CC(=C3)F)N4CCN(CC4)C5=CC=C(C=C5)NS(=O)(=O)C6=CC(=C(C=C6)N[C@H](CCN7CCC(CC7)C(=O)OCCCP(=O)(O)O)CSC8=CC=CC=C8)S(=O)(=O)C(F)(F)F)S(=O)(=O)C
InChI InChI=1S/C57H66ClF4N6O11PS4/c1-38(2)68-39(3)55(82(4,73)74)53(54(68)40-11-13-43(58)14-12-40)42-33-44(59)35-48(34-42)67-29-27-66(28-30-67)47-17-15-45(16-18-47)64-84(77,78)50-19-20-51(52(36-50)83(75,76)57(60,61)62)63-46(37-81-49-9-6-5-7-10-49)23-26-65-24-21-41(22-25-65)56(69)79-31-8-32-80(70,71)72/h5-7,9-20,33-36,38,41,46,63-64H,8,21-32,37H2,1-4H3,(H2,70,71,72)/t46-/m1/s1
InChI Key QIOCQCYXBYUYLH-YACUFSJGSA-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
Is prodrug? Yes
Active form APG-1252-M1
International Nonproprietary Names Click here for help
INN number INN
11222 pelcitoclax
Synonyms Click here for help
APG-1252 | APG1252 | BM-1252
Database Links Click here for help
GtoPdb PubChem SID 491299851
PubChem CID 76900653
Search Google for chemical match using the InChIKey QIOCQCYXBYUYLH-YACUFSJGSA-N
Search Google for chemicals with the same backbone QIOCQCYXBYUYLH
Search PubMed clinical trials pelcitoclax
Search PubMed titles pelcitoclax
Search PubMed titles/abstracts pelcitoclax
UniChem Compound Search for chemical match using the InChIKey QIOCQCYXBYUYLH-YACUFSJGSA-N
UniChem Connectivity Search for chemical match using the InChIKey QIOCQCYXBYUYLH-YACUFSJGSA-N

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MedChemExpress
Pelcitoclax (links to external site)
Cat. No. HY-109185