SIMOTAXEL

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: E1M30YOE59

Structure
InChI Key SLGIWUWTSWJBQE-VLCCYYTCSA-N
Smile CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CCCC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)C)c4cccs4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C
InChI
InChI=1S/C46H57NO15S/c1-23(2)58-42(55)47-33(29-18-13-19-63-29)34(50)41(54)59-28-21-46(56)38(61-40(53)27-14-9-8-10-15-27)36-44(7,30(49)20-31-45(36,22-57-31)62-25(4)48)37(51)35(32(24(28)3)43(46,5)6)60-39(52)26-16-11-12-17-26/h8-10,13-15,18-19,23,26,28,30-31,33-36,38,49-50,56H,11-12,16-17,20-22H2,1-7H3,(H,47,55)/t28-,30-,31+,33-,34+,35+,36-,38-,44+,45-,46+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H57NO15S
Molecular Weight 896.02
AlogP 4.67
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 230.52
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 63.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 1 D009369 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL2107372
DrugBank DB15384
FDA SRS E1M30YOE59
PubChem 11286005
SureChEMBL SCHEMBL9942156
ZINC ZINC000169292343
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