MILATAXEL

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: J41Q4S20GS

Structure
InChI Key GJQWFXNJAXOCBV-XVGNUGADSA-N
Smile CCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)C2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](CC(=O)OC(C)(C)C)c4ccco4)C(C)=C([C@@H](O)C(=O)[C@@]21C)C3(C)C
InChI
InChI=1S/C45H56O16/c1-10-31(47)58-29-20-30-44(22-56-30,60-24(3)46)36-38(59-39(52)25-15-12-11-13-16-25)45(54)21-28(23(2)33(42(45,7)8)35(50)37(51)43(29,36)9)57-40(53)34(49)26(27-17-14-18-55-27)19-32(48)61-41(4,5)6/h11-18,26,28-30,34-36,38,49-50,54H,10,19-22H2,1-9H3/t26-,28-,29-,30+,34+,35+,36?,38-,43+,44-,45+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H56O16
Molecular Weight 852.93
AlogP 4.06
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 231.63
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 61.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Mesothelioma 2 D008654 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Colonic Neoplasms 2 D003110 ClinicalTrials
Rectal Neoplasms 2 D012004 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 352425-37-7
ChEMBL CHEMBL2107759
FDA SRS J41Q4S20GS
PubChem 6918589
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