ID: ALA3706533
Cas Number: 157067-34-0
PubChem CID: 15765782
Product Number: D344764, Order Now?
Max Phase: Preclinical
Molecular Formula: C43H49NO15
Molecular Weight: 819.86
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](c4ccccc4)N4C(=O)OC(C)(C)C4=O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
Standard InChI: InChI=1S/C43H49NO15/c1-21-25(56-36(51)31(48)29(23-14-10-8-11-15-23)44-37(52)40(5,6)59-38(44)53)19-43(54)34(57-35(50)24-16-12-9-13-17-24)32-41(7,33(49)30(47)28(21)39(43,3)4)26(46)18-27-42(32,20-55-27)58-22(2)45/h8-17,25-27,29-32,34,46-48,54H,18-20H2,1-7H3/t25-,26-,27+,29-,30+,31+,32-,34-,41+,42-,43+/m0/s1
Standard InChI Key: WZZFVRAJNWWNDL-AYORVWLJSA-N
Molfile:
RDKit 2D
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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: 819.86 | Molecular Weight (Monoisotopic): 819.3102 | AlogP: 2.49 | #Rotatable Bonds: 8 |
| Polar Surface Area: 232.73 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.89 | CX Basic pKa: ┄ | CX LogP: 2.55 | CX LogD: 2.55 |
| Aromatic Rings: 2 | Heavy Atoms: 59 | QED Weighted: 0.17 | Np Likeness Score: 1.92 |
| 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):