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Also known as: Bcl-2/bcl-xl inhibitor 1, Apg-2575, 2180923-05-9, Osl3fez1if, Apg2575, 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-n-[4-[[(2s)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1h-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

Molecular Formula

C₄₅H₄₈ClN₇O₈S

Molecular Weight

882.4 g/mol

InChI Key

FNBXDBIYRAPDPI-BHVANESWSA-N

FDA UNII

OSL3FEZ1IF

Lisaftoclax is an orally bioavailable and selective inhibitor of the anti-apoptotic protein B-cell lymphoma 2 (Bcl-2), with potential pro-apoptotic and antineoplastic activities. Upon oral administration, lisaftoclax targets, binds to and inhibits the activity of Bcl-2. This restores apoptotic processes in tumor cells. Bcl-2 is overexpressed in many cancers and plays an important role in the negative regulation of apoptosis; its expression is associated with increased drug resistance and tumor cell survival.

1 2D Structure

Lisaftoclax

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

2.1.2 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

2.1.3 InChI Key

FNBXDBIYRAPDPI-BHVANESWSA-N

2.1.4 Canonical 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)NCC7COCCO7)[N+](=O)[O-])OC8=CN=C9C(=C8)C=CN9

2.1.5 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

2.2 Other Identifiers

2.2.1 UNII

OSL3FEZ1IF

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Bcl-2/bcl-xl Inhibitor 1

2. Apg-2575

3. 2180923-05-9

4. Osl3fez1if

5. Apg2575

6. 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-n-[4-[[(2s)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1h-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

7. Benzamide, 4-(4-((6-(4-chlorophenyl)spiro(3.5)non-6-en-7-yl)methyl)-1-piperazinyl)-n-((4-(((2s)-1,4-dioxan-2-ylmethyl)amino)-3-nitrophenyl)sulfonyl)-2-(1h-pyrrolo(2,3-b)pyridin-5-yloxy)-

8. Unii-osl3fez1if

9. Lisaftoclax [inn]

10. Lisaftoclax [who-dd]

11. Schembl20580489

12. Us10221174, Compound 6

13. Bdbm361577

14. Glxc-25842

15. Ex-a6915

16. Nsc837893

17. Nsc-837893

18. Hy-129179

19. Cs-0103865

20. (s)-n-((4-(((1,4-dioxan-2-yl)methyl)amino)-3- Nitrophenyl)sulfonyl)-2-((1h-pyrrolo[2,3-b]pyridin- 5-yl)oxy)-4-(4-((6-(4-chlorophenyl)spiro[3.5]non-6- En-7-yl)methyl)piperazin-1-yl)benzamide

21. 4-(4-((6-(4-chlorophenyl)spiro(3.5)non-6-en-7-yl)methyl)-piperazin-1-yl)-n-((3-nitro-4-(((2s)-1,4-dioxan-2-ylmethyl)amino)phenyl)sulfonyl)-2-(1hpyrrolo(2,3-b)pyridin-5-yloxy)benzamide

2.4 Create Date

2019-03-16

3 Chemical and Physical Properties

Molecular Formula	C₄₅H₄₈ClN₇O₈S
Molecular Weight	882.4 g/mol
XLogP3	7.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	12
Exact Mass	881.2973604 g/mol
Monoisotopic Mass	881.2973604 g/mol
Topological Polar Surface Area	192 Å²
Heavy Atom Count	62
Formal Charge	0
Complexity	1690
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1