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Also known as: Alrizomadlin, Aa-115, 1818393-16-6, 15qau0si9j, Apg-115, Apg115

Molecular Formula

C₃₄H₃₈Cl₂FN₃O₄

Molecular Weight

642.6 g/mol

InChI Key

YJCZPJQGFSSFOL-MNZPCBJKSA-N

FDA UNII

15QAU0SI9J

Alrizomadlin is an orally available inhibitor of human homolog of double minute 2 (HDM2; mouse double minute 2 homolog; MDM2), with potential antineoplastic activity. Upon oral administration,alrizomadlin binds to HDM2, preventing the binding of the HDM2 protein to the transcriptional activation domain of the tumor suppressor protein p53. By preventing this HDM2-p53 interaction, the proteasome-mediated enzymatic degradation of p53 is inhibited and the transcriptional activity of p53 is restored. This may result in the restoration of p53 signaling and lead to the p53-mediated induction of tumor cell apoptosis. HDM2, a zinc finger protein and a negative regulator of the p53 pathway, is often overexpressed in cancer cells. It has been implicated in cancer cell proliferation and survival.

1 2D Structure

APG-115

2 Identification

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C34H38Cl2FN3O4/c1-2-40-27(28(41)39-32-16-13-31(14-17-32,15-18-32)30(43)44)25(21-7-6-8-23(36)26(21)37)34(33(40)11-4-3-5-12-33)22-10-9-20(35)19-24(22)38-29(34)42/h6-10,19,25,27H,2-5,11-18H2,1H3,(H,38,42)(H,39,41)(H,43,44)/t25-,27+,31?,32?,34+/m0/s1

2.1.2 InChI Key

YJCZPJQGFSSFOL-MNZPCBJKSA-N

2.1.3 Canonical SMILES

CCN1C(C(C2(C13CCCCC3)C4=C(C=C(C=C4)Cl)NC2=O)C5=C(C(=CC=C5)Cl)F)C(=O)NC67CCC(CC6)(CC7)C(=O)O

2.1.4 Isomeric SMILES

CCN1[C@H]([C@@H]([C@]2(C13CCCCC3)C4=C(C=C(C=C4)Cl)NC2=O)C5=C(C(=CC=C5)Cl)F)C(=O)NC67CCC(CC6)(CC7)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

15QAU0SI9J

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Alrizomadlin

2. Aa-115

3. 1818393-16-6

4. 15qau0si9j

5. Apg-115

6. Apg115

7. Apg 115 [who-dd]

8. Chembl4091801

9. 4-((3'r,4's,5'r)-6''-chloro-4'-(3-chloro-2-fluorophenyl)-1'-ethyl-2''-oxodispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indoline]-5'-carboxamido)bicyclo[2.2.2]octane-1-carboxylic Acid

10. (3'r,4's,5'r)-4-((6-chloro-2-oxo-1,2-dihydro-spiro(indole-3,3'-pyrrolidin)e-4'-(3-chloro-2-fluoro -phenyl)-1'-ethyl-spiro(cyclohexane-1,2'-pyrrolidine)-5'-carbonyl)-amino)-bicyclo(2.2.2)octane-1-carboxylic Acid

11. Alrizomadlin [inn]

12. Unii-15qau0si9j

13. Schembl17189805

14. Bdbm50237739

15. Mfcd32197175

16. Nsc831270

17. Nsc-831270

18. Hy-101518

19. Cs-0021621

2.4 Create Date

2015-11-02

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₃₈Cl₂FN₃O₄
Molecular Weight	642.6 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	641.2223403 g/mol
Monoisotopic Mass	641.2223403 g/mol
Topological Polar Surface Area	98.7 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	1160
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1