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Milademetan free base

CAT: 0931-T24466-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T24466-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1398569-75-9
Target
Others, MDM-2/p53
Related Pathways
Apoptosis, Others
Bioactivity
Milademetan (DS-3032b or DS-3032) is a potent and selective MDM2 inhibitor with potential antineoplastic activity. Milademetan (p.o.) binds to and prevents the binding of MDM2 protein to the transcriptional activation domain of the tumor suppressor protein p53.
Smiles
Cc1ccc(cc1)S(O)(=O)=O.CC1(C)CCC2(CC1)N[C@H]([C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc12)C(=O)N[C@@H]1CC[C@H](OC1)C(N)=O
Molecular Formula
C37H42Cl2FN5O7S
Molecular Weight
790.73
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Milademetan Tosylate

Milademetan Tosylate is the tosylate form of milademetan, 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.

CAS Number1398569-75-9
PubChem CID89051543
Molecular FormulaC37H42Cl2FN5O7S
Molecular Weight790.7
Topological Polar Surface Area198
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count53
Formal Charge0
Complexity1290
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.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
InChI
InChI=1S/C30H34Cl2FN5O4.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/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);2-5H,1H3,(H,8,9,10)/t16-,20+,21+,23-,30-;/m1./s1
InChIKey
NHIUKVHKLJSJEA-LINJWFRASA-N
Chemical Structure
2D Structure
2D structure of Milademetan Tosylate
CAS: 1398569-75-9
CID: 89051543
Formula: C37H42Cl2FN5O7S
MW: 790.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight790.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass789.2166034
Monoisotopic Mass789.2166034
Topological Polar Surface Area198 Ų
Heavy Atom Count53
Formal Charge0
Complexity1290
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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