| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA278218
Max Phase: Preclinical
Molecular Formula: C44H48O12
Molecular Weight: 768.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)CCc3ccc4ccccc4c3)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C
Standard InChI: InChI=1S/C44H48O12/c1-24-31(47)22-44(51)39(55-40(50)29-13-8-7-9-14-29)37-42(6,38(49)36(53-25(2)45)35(24)41(44,4)5)32(21-33-43(37,23-52-33)56-26(3)46)54-34(48)19-17-27-16-18-28-12-10-11-15-30(28)20-27/h7-16,18,20,31-33,36-37,39,47,51H,17,19,21-23H2,1-6H3/t31-,32-,33+,36+,37-,39-,42+,43-,44+/m0/s1
Standard InChI Key: LJHJCGFSVYGJMT-UGMLGHPHSA-N
Associated Targets(Human)
MCF7R 214 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 768.86 | Molecular Weight (Monoisotopic): 768.3146 | AlogP: 4.99 | #Rotatable Bonds: 8 |
| Polar Surface Area: 171.96 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.20 | CX Basic pKa: | CX LogP: 4.75 | CX LogD: 4.75 |
| Aromatic Rings: 3 | Heavy Atoms: 56 | QED Weighted: 0.18 | Np Likeness Score: 2.13 |
References
| 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
Source(1):