ID: ALA264890
PubChem CID: 11297723
Max Phase: Preclinical
Molecular Formula: C48H46Cl6O15
Molecular Weight: 1075.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@]1(C)C(=O)[C@H](OC(=O)OCC(Cl)(Cl)Cl)C3=C(C)[C@@H](OC(=O)/C=C/c4ccc5ccccc5c4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
Standard InChI: InChI=1S/C48H46Cl6O15/c1-25-31(65-34(56)18-16-27-15-17-28-11-9-10-14-30(28)19-27)21-46(61)39(68-40(58)29-12-7-6-8-13-29)37-44(5,38(57)36(35(25)43(46,3)4)67-42(60)64-24-48(52,53)54)32(66-41(59)63-23-47(49,50)51)20-33-45(37,22-62-33)69-26(2)55/h6-19,31-33,36-37,39,61H,20-24H2,1-5H3/b18-16+/t31-,32-,33+,36+,37-,39-,44+,45-,46+/m0/s1
Standard InChI Key: AGYIYAYCSPYDIG-SUCKMOJSSA-N
Molfile:
RDKit 2D
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1075.60 | Molecular Weight (Monoisotopic): 1072.0968 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Ojima I, Bounaud PY, Takeuchi C, Pera P, Bernacki RJ.. (1998) New taxanes as highly efficient reversal agents for multidrug resistance in cancer cells., 8 (2): [PMID:9871652] [10.1016/s0960-894x(97)10218-9] |
Source(1):