milademetan   Click here for help

GtoPdb Ligand ID: 12941

Synonyms: DS-3032 | DS-3032B [3] | DS3032 | DS3032b | RAIN-32 [3]
Compound class: Synthetic organic
Comment: Milademetan (DS-3032) is an oral MDM2-p53 PPI inhibitor [2-3,6]. Based on evidence that inhibition of MDM2 can enhance p53 availability/function and potentiate cancer cell apoptosis, milademetan was developed as a potential cancer therapeutic [1-2,4].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 5
Topological polar surface area 134.91
Molecular weight 618.53
XLogP 1.56
No. Lipinski's rules broken 1
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Canonical SMILES CC1(C)CCC2(CC1)[C@]3(C4=CC=C(C=C4NC3=O)Cl)[C@@H](C5=CC=NC(=C5F)Cl)[C@H](C(=O)N[C@@H]6CC[C@@H](C(=O)N)OC6)N2
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
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
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
10635 milademetan
Synonyms Click here for help
DS-3032 | DS-3032B [3] | DS3032 | DS3032b | RAIN-32 [3]
Database Links Click here for help
BindingDB Ligand 50467678
CAS Registry No. 1398568-47-2 (source: WHO INN record)
ChEMBL Ligand CHEMBL4292264
DrugBank Ligand DB15257
GtoPdb PubChem SID 485206062
PubChem CID 73297272
Search Google for chemical match using the InChIKey RYAYYVTWKAOAJF-QISPRATLSA-N
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UniChem Compound Search for chemical match using the InChIKey RYAYYVTWKAOAJF-QISPRATLSA-N
UniChem Connectivity Search for chemical match using the InChIKey RYAYYVTWKAOAJF-QISPRATLSA-N