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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2D Structure
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Physico-chemical Properties
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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
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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
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
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UniChem Compound Search for chemical match using the InChIKey FNBXDBIYRAPDPI-BHVANESWSA-N
UniChem Connectivity Search for chemical match using the InChIKey FNBXDBIYRAPDPI-BHVANESWSA-N