ORTATAXEL

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 8H61Y4E29N

Structure
InChI Key BWKDAMBGCPRVPI-ZQRPHVBESA-N
Smile CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C
InChI
InChI=1S/C44H57NO17/c1-20(2)17-25(45-38(53)61-40(6,7)8)29(49)37(52)57-30-21(3)28-31(56-22(4)46)33(50)42(11)26(48)18-27-43(19-55-27,60-23(5)47)32(42)35(58-36(51)24-15-13-12-14-16-24)44(41(28,9)10)34(30)59-39(54)62-44/h12-16,20,25-27,29-32,34-35,48-49H,17-19H2,1-11H3,(H,45,53)/t25-,26-,27+,29+,30+,31+,32-,34-,35-,42+,43-,44+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H57NO17
Molecular Weight 871.93
AlogP 3.66
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 245.82
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 62.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Glioblastoma 2 D005909 ClinicalTrials
Lymphoma 2 D008223 ClinicalTrials
Carcinoma, Renal Cell 2 D002292 ClinicalTrials
Kidney Neoplasms 2 D007680 ClinicalTrials
Lung Neoplasms 2 D008175 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 186348-23-2
ChEMBL CHEMBL382300
DrugBank DB11669
FDA SRS 8H61Y4E29N
PubChem 6918412
SureChEMBL SCHEMBL9932772
ZINC ZINC000169362007
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