lisaftoclax   Click here for help

GtoPdb Ligand ID: 13108

Synonyms: APG-2575 | APG2575
Compound class: Synthetic organic
Comment: Lisaftoclax (APG-2575) is an investigational oral BCL2 apoptosis regulator (BCL-2) inhibitor that was designed for antitumour activity [2]. It induces synthetic lethality in diffuse large B-cell lymphoma models when combined with the BTK inhibitor ibrutinib [2]. Synergy between lisaftoclax-mediated BCL2 inhibition and FLT3 kinase inhibition (olverembatinib) has been observed in acute myeloid leukemia models [1].
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Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

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View interactive charts of activity data across species
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 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 12
Hydrogen bond donors 3
Rotatable bonds 14
Topological polar surface area 185.35
Molecular weight 882.43
XLogP 5.17
No. Lipinski's rules broken 4
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 C1CC2(C1)CCC(=C(C2)C3=CC=C(C=C3)Cl)CN4CCN(CC4)C5=CC=C(C(=C5)OC6=CC7=C(NC=C7)N=C6)C(=O)NS(=O)(=O)C8=CC=C(C(=C8)[N+](=O)[O-])NC[C@H]9COCCO9
Isomeric SMILES C1CC2(C1)CCC(=C(C2)C3=CC=C(C=C3)Cl)CN4CCN(CC4)C5=CC(=C(C=C5)C(=O)NS(=O)(=O)C6=CC(=C(C=C6)NC[C@H]7COCCO7)[N+](=O)[O-])OC8=CN=C9C(=C8)C=CN9
InChI InChI=1S/C45H48ClN7O8S/c46-33-4-2-30(3-5-33)39-25-45(12-1-13-45)14-10-32(39)28-51-16-18-52(19-17-51)34-6-8-38(42(23-34)61-35-22-31-11-15-47-43(31)49-26-35)44(54)50-62(57,58)37-7-9-40(41(24-37)53(55)56)48-27-36-29-59-20-21-60-36/h2-9,11,15,22-24,26,36,48H,1,10,12-14,16-21,25,27-29H2,(H,47,49)(H,50,54)/t36-/m0/s1
InChI Key FNBXDBIYRAPDPI-BHVANESWSA-N
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
11787 lisaftoclax
Synonyms Click here for help
APG-2575 | APG2575
Database Links Click here for help
BindingDB Ligand 361577
CAS Registry No. 2180923-05-9 (source: WHO INN record)
GtoPdb PubChem SID 491299890
PubChem CID 137355972
Search Google for chemical match using the InChIKey FNBXDBIYRAPDPI-BHVANESWSA-N
Search Google for chemicals with the same backbone FNBXDBIYRAPDPI
Search PubMed clinical trials lisaftoclax
Search PubMed titles lisaftoclax
Search PubMed titles/abstracts lisaftoclax
UniChem Compound Search for chemical match using the InChIKey FNBXDBIYRAPDPI-BHVANESWSA-N
UniChem Connectivity Search for chemical match using the InChIKey FNBXDBIYRAPDPI-BHVANESWSA-N