N-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide

  • Description:
  • Formula: C35H30N4O4
  • Molar mass: 570.6 g mol-1
  • InChI Key: BMGQWWVMWDBQGC-IIFHNQTCSA-N
N-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide

Identifiers (22)

  • Standard InChI: InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1 (Source: PubChem)
  • IUPAC Name: N-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide (Source: PubChem)
  • PubChem CID: 9829523 (Source: PubChem)
  • SMILES String: C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)OC (Source: PubChem)
  • Connectivity SMILES string: CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)OC (Source: PubChem)
  • Standard InChIKey: BMGQWWVMWDBQGC-IIFHNQTCSA-N (Source: PubChem)
  • CAS Registry Number: 120685-11-2 (Source: PubChem)
  • ChEBI ID: CHEBI:63452 (Source: PubChem)
  • ChEMBL ID: CHEMBL608533 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID201372777 (Source: PubChem)
  • Wikidata ID: Q6842945 (Source: PubChem)
  • WHO ATC Classification Drug Code: L01EX10 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Midostaurin (Source: ChEMBL)
  • British National Formulary: Midostaurin (Source: ChEMBL)
  • Connectivity SMILES string: CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 (Source: ChEMBL)
  • European Medicines Agency Name: Midostaurin (Source: ChEMBL)
  • International Nonproprietary Name: Midostaurin (Source: ChEMBL)
  • Merck Index Name: Midostaurin (Source: ChEMBL)
  • Preferred Name: MIDOSTAURIN (Source: ChEMBL)
  • Standard InChI: InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1 (Source: ChEMBL)
  • Standard InChIKey: BMGQWWVMWDBQGC-IIFHNQTCSA-N (Source: ChEMBL)
  • US Adopted Name: Midostaurin (Source: ChEMBL)

    • Sources: PubChem (11) ChEMBL (11)

    Data (32)

  • Molecule statistics: 4 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 4.8 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 4 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 570.22670545 Da (Source: PubChem)
  • Molecule statistics: 43 (Source: PubChem)
  • Molecule statistics: 4 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 1140 (Source: PubChem)
  • Stuctural analysis: 428.9 (Source: PubChem)
  • Mass parameters: 570.6 g/mol (Source: PubChem)
  • Mass parameters: 570.22670545 Da (Source: PubChem)
  • Molecule statistics: 3 (Source: PubChem)
  • Surface parameters: 77.7 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 6 (Source: ChEMBL)
  • Thermodynamic parameters: 5.91 (Source: ChEMBL)
  • Molecule statistics: 43 (Source: ChEMBL)
  • Molecule statistics: 6 (Source: ChEMBL)
  • Molecule statistics: 1 (Source: ChEMBL)
  • Mass parameters: 570.65 g/mol (Source: ChEMBL)
  • Mass parameters: 570.65 g/mol (Source: ChEMBL)
  • Molecule statistics: 0.66 (Source: ChEMBL)
  • Molecule statistics: 77.73 (Source: ChEMBL)
  • Molecule statistics: 0.29 (Source: ChEMBL)
  • Molecule statistics: 3 (Source: ChEMBL)
  • Molecule statistics: 2 (Source: ChEMBL)

    • Sources: PubChem (20) ChEMBL (12)

    Information (6)

  • Chemical formula: C35H30N4O4 (Source: PubChem)
  • Chirality: 1 (Source: ChEMBL)
  • Chemical formula: C35H30N4O4 (Source: ChEMBL)
  • Molecule type: Small molecule (Source: ChEMBL)
  • Natural product: 1 (Source: ChEMBL)
  • Passes the rule of three : N (Source: ChEMBL)

    • Sources: PubChem (1) ChEMBL (5)