ID: ALA3706530
Cas Number: 154044-57-2
PubChem CID: 15765778
Max Phase: Preclinical
Molecular Formula: C43H53NO15
Molecular Weight: 823.89
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)CO)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
Standard InChI: InChI=1S/C43H53NO15/c1-22-26(56-37(52)32(49)30(24-14-10-8-11-15-24)44-38(53)59-39(3,4)20-45)19-43(54)35(57-36(51)25-16-12-9-13-17-25)33-41(7,34(50)31(48)29(22)40(43,5)6)27(47)18-28-42(33,21-55-28)58-23(2)46/h8-17,26-28,30-33,35,45,47-49,54H,18-21H2,1-7H3,(H,44,53)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1
Standard InChI Key: HABZZLXXUPZIJD-VCVYQWHSSA-N
Molfile:
RDKit 2D
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56 58 1 0
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5 60 1 1
3 61 1 1
M END| 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: 823.89 | Molecular Weight (Monoisotopic): 823.3415 | AlogP: 2.23 | #Rotatable Bonds: 10 |
| Polar Surface Area: 244.68 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.90 | CX Basic pKa: ┄ | CX LogP: 1.87 | CX LogD: 1.87 |
| Aromatic Rings: 2 | Heavy Atoms: 59 | QED Weighted: 0.11 | Np Likeness Score: 1.97 |
| 1. Hendrikx JJ, Dubbelman AC, Rosing H, Schinkel AH, Schellens JH, Beijnen JH.. (2013) Quantification of docetaxel and its metabolites in human plasma by liquid chromatography/tandem mass spectrometry., 27 [PMID:23939959] [10.1002/rcm.6654] |
Source(1):