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Also known as: 1398568-47-2, Ds-3032, Mdm2 inhibitor ds-3032, R3i80tln7s, Ds-3032b, 2,6-anhydro-5-((((3'r,4's,5'r)-6''-chloro-4'-(2-chloro-3-fluoro-4-pyridinyl)-1'',2''-dihydro-4,4-dimethyl-2''-oxodispiro(cyclohexane-1,2'-pyrrolidine-3',3''-(3h)indol)-5'-yl)carbonyl)amino)-3,4,5-trideoxy-l-erythro-hexonamide

Molecular Formula

C₃₀H₃₄Cl₂FN₅O₄

Molecular Weight

618.5 g/mol

InChI Key

RYAYYVTWKAOAJF-QISPRATLSA-N

FDA UNII

R3I80TLN7S

Milademetan is an orally available MDM2 (murine double minute 2) antagonist with potential antineoplastic activity. Upon oral administration, milademetan binds to, and prevents the binding of MDM2 protein to the transcriptional activation domain of the tumor suppressor protein p53. By preventing this MDM2-p53 interaction, the proteasome-mediated enzymatic degradation of p53 is inhibited and the transcriptional activity of p53 is restored. This results in the restoration of p53 signaling and leads to the p53-mediated induction of tumor cell apoptosis. MDM2, a zinc finger protein and a negative regulator of the p53 pathway, is overexpressed in cancer cells; it has been implicated in cancer cell proliferation and survival.

1 2D Structure

Milademetan

2 Identification

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C30H34Cl2FN5O4/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41)/t16-,20+,21+,23-,30-/m1/s1

2.1.2 InChI Key

RYAYYVTWKAOAJF-QISPRATLSA-N

2.1.3 Canonical SMILES

CC1(CCC2(CC1)C3(C(C(N2)C(=O)NC4CCC(OC4)C(=O)N)C5=C(C(=NC=C5)Cl)F)C6=C(C=C(C=C6)Cl)NC3=O)C

2.1.4 Isomeric SMILES

CC1(CCC2(CC1)[C@@]3([C@H]([C@@H](N2)C(=O)N[C@@H]4CC[C@H](OC4)C(=O)N)C5=C(C(=NC=C5)Cl)F)C6=C(C=C(C=C6)Cl)NC3=O)C

2.2 Other Identifiers

2.2.1 UNII

R3I80TLN7S

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (3'r,4's,5'r)-n-((3r,6s)-6-carbamoyltetrahydro-2h-pyran-3-yl)-6''-chloro-4'-(2-chloro-3-fluoro-4-pyridinyl)-4,4-dimethyl-2''-oxo-1'',2''-dihydrodispiro(cyclohexane-1,2'-pyrrolidine-3',3''-indole)-5'-carboxamide

2. Rolontis

3. Spi-2012

2.3.2 Depositor-Supplied Synonyms

1. 1398568-47-2

2. Ds-3032

3. Mdm2 Inhibitor Ds-3032

4. R3i80tln7s

5. Ds-3032b

6. 2,6-anhydro-5-((((3'r,4's,5'r)-6''-chloro-4'-(2-chloro-3-fluoro-4-pyridinyl)-1'',2''-dihydro-4,4-dimethyl-2''-oxodispiro(cyclohexane-1,2'-pyrrolidine-3',3''-(3h)indol)-5'-yl)carbonyl)amino)-3,4,5-trideoxy-l-erythro-hexonamide

7. L-erythro-hexonamide, 2,6-anhydro-5-((((3'r,4's,5'r)-6''-chloro-4'-(2-chloro-3-fluoro-4-pyridinyl)-1'',2''-dihydro-4,4-dimethyl-2''-oxodispiro(cyclohexane-1,2'-pyrrolidine-3',3''-(3h)indol)-5'-yl)carbonyl)amino)-3,4,5-trideoxy-

8. Milademetan [inn]

9. Unii-r3i80tln7s

10. Milademetan [who-dd]

11. Chembl4292264

12. Schembl12527208

13. Ex-a6155

14. Yfc56847

15. Bdbm50467678

16. Ds3032

17. Nsc800893

18. Db15257

19. Nsc-800893

20. Hy-101266

21. Cs-0021065

22. Q27896170

23. (3'r,4's,5'r)-n-((3r,6s)-6-carbamoyltetrahydro-2h-pyran-3-yl)-6''-chloro-4'-(2-chloro-3-fluoro-4-pyridinyl)-4,4-dimethyl-2''-oxo-1'',2''-dihydrodispiro(cyclohexane-1,2'-pyrrolidine-3',3''-indole)-5'-carboxamide

24. (3'r,4's,5'r)-n-[(3r,6s)-6-carbamoyltetrahydro-2h-pyran-3-yl]-6''-chloro-4'-(2-chloro-3-fluoropyridin-4-yl)-4,4-dimethyl-2''-oxo-1'',2''-dihydrodispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indole]-5'-carboxamide

2.4 Create Date

2014-03-24

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₃₄Cl₂FN₅O₄
Molecular Weight	618.5 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	617.1971881 g/mol
Monoisotopic Mass	617.1971881 g/mol
Topological Polar Surface Area	135 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	1090
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1