Details of the Drug

General Information of Drug (ID: DM196LK)

Drug Name

MI-219

Synonyms

CHEMBL572933; (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-N-((S)-3,4-dihydroxybutyl)-5-fluoro-2'-neopentyl-2-oxospiro[indoline-3,3'-pyrrolidine]-5'-carboxamide; 908027-55-4; SCHEMBL2624351; BDBM50300121; US8680132, MI- 219; (2''R,3S,4''R,5''R)-6-chloro-4''-(3-chlorophenyl)-N-((S)-3,4-dihydroxybutyl)-5-fluoro-2''-neopentyl-2-oxospiro[indoline-3,3''-pyrrolidine]-5''-carboxamide; (3S)-N-[(3S)-3,4-Dihydroxybutyl]-5-fluoro-6-chloro-2-oxo-2'alpha-(2,2-dimethylpropyl)-4'beta-(3-chlorophenyl)spiro[1H-indole-3(2H),3'-pyrrolidine]-5'alpha-carboxamide

Indication

Disease Entry	ICD 11	Status	REF
Triple negative breast cancer	2C60-2C65	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

552.5

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C27H32Cl2FN3O4
IUPAC Name: (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
Canonical SMILES: CC(C)(C)C[C@@H]1[C@]2([C@H]([C@@H](N1)C(=O)NCC[C@@H](CO)O)C3=CC(=CC=C3)Cl)C4=CC(=C(C=C4NC2=O)Cl)F
InChI: InChI=1S/C27H32Cl2FN3O4/c1-26(2,3)12-21-27(17-10-19(30)18(29)11-20(17)32-25(27)37)22(14-5-4-6-15(28)9-14)23(33-21)24(36)31-8-7-16(35)13-34/h4-6,9-11,16,21-23,33-35H,7-8,12-13H2,1-3H3,(H,31,36)(H,32,37)/t16-,21+,22-,23+,27-/m0/s1
InChIKey: UNXQGBMZYKHQCO-NVHWNKAKSA-N

Cross-matching ID

PubChem CID: 24877503
TTD ID: DNY16U

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Ubiquitin-protein ligase E3 Mdm2 (MDM2)	TT08GJW	MDM2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Triple negative breast cancer

ICD Disease Classification

2C60-2C65

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Ubiquitin-protein ligase E3 Mdm2 (MDM2)	DTT	MDM2	1.19E-04	0.05	0.16

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	MI-219-zinc combination: a new paradigm in MDM2 inhibitor-based therapy. Oncogene. 2011 Jan 6;30(1):117-26.