Toceranib

HCID 5329106

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Grundinformationen

CAS: 356068-94-5
Standard-SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN1CCCC1
InChIKey: SRSGVKWWVXWSJT-ATVHPVEESA-N
Summenformel: C22H25FN4O2
Durchschnittliche Molmasse: 396,5 g/mol
Monoisotopische Masse: 396,19615426

Überblick

See also: Toceranib Phosphate (active moiety of).

Namen und Bezeichner

Bevorzugter Name: Toceranib
IUPAC: 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
Englischer Name: Toceranib
Summenformel: C22H25FN4O2
Molmasse: 396.46

Namen und Synonyme

Toceranib356068-94-5PHA-291639UNII-59L7Y0530C59L7Y0530CDTXSID50189076toceranibumTOCERANIB (EMA EPAR VETERINARY)TOCERANIB [EMA EPAR VETERINARY](Z)-5-((5-FLUORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-N-(2-PYRROLIDIN-1-YLETHYL)-1H-PYRROLE-3-CARBOXAMIDE1H-PYRROLE-3-CARBOXAMIDE, 5-((Z)-(5-FLUORO-1,2-DIHYDRO-2-OXO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-N-(2-(1-PYRROLIDINYL)ETHYL)-5-[(Z)-(5-Fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrrole-3-carboxamide

Weitere Namen anzeigen

CS-1158SU-11654PHA 291639Toceranib-d8Toceranib(SU 11654Toceranib,PHA-291639Toceranib DISCONTINUEDSU 11654PHA 291639

5-((Z)-(5-FLUORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL)-2,4-DIMETHYL-N-(2-(PYRROLIDIN-1-YL)ETHYL)-1H-PYRROLE-3-CARBOXAMIDERefChem:57436DTXCID80111567PalladiaToceranib free baseToceranib [USAN](Z)-5-(5-Fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidenemethyl)-2,4-dimethyl-N-[2-(1-pyrrolidinyl)ethyl]-1H-pyrrole-3-carboxamideMFCD16038046

Datenbank-Bezeichner

CAS: 356068-94-5
PubChem CID: 5329106
DTXSID: DTXSID50189076
ChEMBL: CHEMBL13608
UNII: 59L7Y0530C
EC Number: 973-271-4
Nikkaji: J3.311.001D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 77,2 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 5
Schwere Atome: 29
Formalladung: 0
Komplexität: 663

Experimentelle und physikochemische Eigenschaften

Animal DrugsEMA approved medicines: Veterinary medicine

Physikochemische Eigenschaften

Schmelzpunkt: 133 °C · >133°C (dec.)
Siedepunkt: 596.8 · 596.8±50.0 °C(Predicted)
Dichte: 1.293 · 1.293
storage temp.: room temp
Löslichkeit: DMSO (Slightly, Heated), Methanol (Very Slightly, Heated)
Aggregatzustand: powder
pka: 11.7 · 11.70±0.20(Predicted)
Farbe: yellow to orange
InChIKey: SRSGVKWWVXWSJT-ATVHPVEESA-N
SMILES: Fc1cc2c(cc1)NC(=O)\C\2=C/c3[nH]c(c(c3C)C(=O)NCCN4CCCC4)C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (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.