(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1,.0,hexacosa-10,12,14(26),16,18-pentaen-6-yl (2S)-2-(N-methyl-3-sulfanylpropanamido)propanoate
Grundinformationen
- CAS
139504-50-0- Standard-SMILES
COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)C(OC)/C=C\C=C(/C)C2- InChIKey
ANZJBCHSOXCCRQ-VVVONGANSA-N- Summenformel
- C35H48ClN3O10S
- Durchschnittliche Molmasse
- 738,3 g/mol
- Monoisotopische Masse
- 737,2748936
Namen und Bezeichner
- Bevorzugter Name
- (1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1,.0,hexacosa-10,12,14(26),16,18-pentaen-6-yl (2S)-2-(N-methyl-3-sulfanylpropanamido)propanoate
- IUPAC
- [(1S,2R,3S,5S,16E,18Z,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
- Englischer Name
- Mertansine
- Summenformel
- C35H48ClN3O10S
- Molmasse
- 738.29
Namen und Synonyme
139504-50-0(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1,.0,hexacosa-10,12,14(26),16,18-pentaen-6-yl (2S)-2-(N-methyl-3-sulfanylpropanamido)propanoateMaytansinoid dM 1Mertansine (Maytansinoid DM 1)N2'-deacetyl-N2'-(3-Mercapto-1-oxopropyl)-MaytansineMERTANSINEDM 1MAYTANSINOID DM 1UNII-DDZ29HGH0EDM1 COMPOUNDMertansineDM1 Compound
Weitere Namen anzeigen
Maytansine DM1DM1 MertansineMertansine DMIMAYTANSINE DMI
Datenbank-Bezeichner
- CAS
139504-50-0
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,2
- Polarare Oberfläche (TPSA)
- 157 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 11
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 50
- Formalladung
- 0
- Komplexität
- 1.340
Physikochemische Eigenschaften
- Schmelzpunkt
- 190 · 190-192℃ (decomposition)
- Siedepunkt
- 937.1 · 937.1±65.0 °C(Predicted)
- Dichte
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- 60 · DMSO:60.0(Max Conc. mg/mL);81.26(Max Conc. mM)
- Aggregatzustand
- A crystalline solid
- pka
- 9.82 · 9.82±0.70(Predicted)
- Farbe
- White to light yellow
- InChIKey
- ANZJBCHSOXCCRQ-GCRZMMRQSA-N
- SMILES
- C[C@H]1C2O[C@@]2(C)[C@H](OC([C@@H](N(C(CCS)=O)C)C)=O)CC(=O)N(C)C2C(Cl)=C(OC)C=C(C=2)CC(C)=CC=C[C@@H](OC)[C@]2(O)NC(O[C@H]1C2)=O |c:39,t:37|
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H300 (50%): Fatal if swallowed [Danger Acute toxicity, oral]
P203, P260, P262, P264, P270, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P308+P316, P316, P318, P319, P321, P330, P361+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 1 (50%)
Sicherheitsdaten
- Alarmwort
- Achtung
- Gefahrenhinweise
- Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H300
Chemie und Industrie
Anwendungen
BeschreibungMaytansine, a natural alkaloid, was first isolated from Maydens ovale in 1972 and exists in the genus Maydens of the family Weedaceae and its relatives. The mechanism of action of maytansine, acting on microtubules and tubulin, blocks the formation of spindles in the process of cell mitosis by inhibiting the depolymerization of cell microtubules, and has a strong ability to inhibit tumor cell proliferation.
VerwendenMertansine (DM1) is a microtubulin inhibitor which binds at the tips of microtubules and suppresses the dynamicity of microtubules.. Mertansine is an antibody-conjugatable maytansinoid that was developed to overcome systemic toxicity associated with maytansine and to enhance tumor-specific delivery. It can be attached to a monoclonal antibody with a linker to create an antibody-drug conjugate (ADC).
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