Idasanutlin

HCID 53358942

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Grundinformationen

CAS: 1229705-06-9
Standard-SMILES: COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: TVTXCJFHQKSQQM-LJQIRTBHSA-N
Summenformel: C31H29Cl2F2N3O4
Durchschnittliche Molmasse: 616,5 g/mol
Monoisotopische Masse: 615,15031821

Überblick

Idasanutlin is an orally available, small molecule, antagonist of MDM2 (mouse double minute 2; Mdm2 p53 binding protein homolog), with potential antineoplastic activity. Idasanutlin binds to MDM2 blocking the interaction between the MDM2 protein and the transcriptional activation domain of the tumor suppressor protein p53. By preventing the MDM2-p53 interaction, p53 is not enzymatically degraded and the transcriptional activity of p53 is restored. This may lead to p53-mediated induction of tumor cell apoptosis. MDM2, a zinc finger nuclear phosphoprotein and negative regulator of the p53 pathway, is often overexpressed in cancer cells and has been implicated in cancer cell proliferation and survival.

Namen und Bezeichner

Bevorzugter Name: Idasanutlin
IUPAC: 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
Englischer Name: RG-7388
Summenformel: C31H29Cl2F2N3O4
Molmasse: 616.48

Namen und Synonyme

Idasanutlin1229705-06-9RG7388RG-7388RO5503781IdasanutlinaIdasanutlineRO-5503781QSQ883V35UBenzoic acid, 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-2-pyrrolidinyl]carbonyl]amino]-3-methoxy-Benzoic acid, 4-((((2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-2-pyrrolidinyl)carbonyl)amino)-3-methoxy-4-[(2R,3S,4R,5S)-3-(3-CHLORO-2-FLUOROPHENYL)-4-(4-CHLORO-2-FLUOROPHENYL)-4-CYANO-5-(2,2-DIMETHYLPROPYL)PYRROLIDINE-2-AMIDO]-3-METHOXYBENZOIC ACID

Weitere Namen anzeigen

Pexidartinib HydrochlorideRG 7388Ro 5503781RG-7388 USP/EP/BPRG-7388, IdasanutlinRG 7388

idasanutlinum4-((2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-amido)-3-methoxybenzoic acidRefChem:789665Idasanutlin (RG-7388)4-((2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-neopentylpyrrolidine-2-carboxamido)-3-methoxybenzoic acidIdasanutlin (RG7388)UNII-QSQ883V35UMFCD26142931

Datenbank-Bezeichner

CAS: 1229705-06-9
PubChem CID: 53358942
DTXSID: DTXSID001025954
ChEMBL: CHEMBL2402737
ChEBI: CHEBI:232616
UNII: QSQ883V35U
EC Number: 833-504-1
Nikkaji: J3.248.700I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,3
Polarare Oberfläche (TPSA): 111 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 8
Frei drehbare Bindungen: 8
Schwere Atome: 42
Formalladung: 0
Komplexität: 1.040

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

Physikochemische Eigenschaften

Schmelzpunkt: 261 ° · >261° (dec.)
Siedepunkt: 737.3 · 737.3±60.0 °C(Predicted)
Dichte: 1.4 · 1.40±0.1 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 4.11 · 4.11±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White to Off-White
InChIKey: TVTXCJFHQKSQQM-LJQIRTBHSA-N
SMILES: C(O)(=O)C1=CC=C(NC([C@H]2[C@H](C3=CC=CC(Cl)=C3F)[C@](C3=CC=C(Cl)C=C3F)(C#N)[C@H](CC(C)(C)C)N2)=O)C(OC)=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.