Drug Information
| General Information | ||||||
|---|---|---|---|---|---|---|
| Drug ID |
DR01287
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| Drug Name |
Ortataxel
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| Synonyms |
Hexanoic acid; 13-(N-tert-butoxycarbonyl-beta-isobutyisoserinyl)-14-hydroxy-baccatin-1,14-carbonate; 13-(N-tert-butoxycarbonyl-beta-isobutyisoserinyl)-14-hydroxybaccatin-1,14-carbonate; 186348-23-2; 8H61Y4E29N; BAY-59; Bay-59-8862; CHEMBL382300; DB11669; Genz29155; Hexanoic acid, 3-(((1,1-dimethylethoxy)carbonyl)amino)-2-hydroxy-5-methyl-,; IDN 5109; IDN-5109; IND-5109; IND5109; Ortataxel [INN]; SB-T 101131; SB-T-101131; SCHEMBL9932772; UNII-8H61Y4E29N; Z-3102; idn5109
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| Drug Type |
Small molecular drug
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| Indication | Lung cancer [ICD11:2C25] | Phase 2 | [1] | |||
| Kidney cancer [ICD11:2C90-2C91] | Phase 2 | [1] | ||||
| Glioblastoma [ICD11:2A00.0] | Phase 2 | [1] | ||||
| Structure |
|
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| 3D MOL | 2D MOL | |||||
| Formula |
C44H57NO17
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| Canonical SMILES |
CC1=C2C(C(=O)C3(C(CC4C(C3C(C5(C2(C)C)C(C1OC(=O)C(C(CC(C)C)NC(=O)OC(C)(C)C)O)OC(=O)O5)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C
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| 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
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| InChIKey |
BWKDAMBGCPRVPI-ZQRPHVBESA-N
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| CAS Number |
CAS 186348-23-2
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| Pharmaceutical Properties | Molecular Weight | 871.9 | Topological Polar Surface Area | 246 | ||
| Heavy Atom Count | 62 | Rotatable Bond Count | 16 | |||
| Hydrogen Bond Donor Count | 3 | Hydrogen Bond Acceptor Count | 17 | |||
| XLogP |
3.7
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| PubChem CID | ||||||
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| TTD Drug ID | ||||||
| DT(s) Transporting This Drug | BCRP | Transporter Info | Breast cancer resistance protein | Substrate | [2] | |
| References | ||||||
| 1 | ClinicalTrials.gov (NCT01989884) An Efficacy Study Of Ortataxel In Recurrent Glioblastoma | |||||
| 2 | Mammalian drug efflux transporters of the ATP binding cassette (ABC) family in multidrug resistance: A review of the past decade. Cancer Lett. 2016 Jan 1;370(1):153-64. | |||||
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