Dihydroxypaclitaxel
ID: ALA3706544
PubChem CID: 101993454
Max Phase: Preclinical
Molecular Formula: C47H51NO16
Molecular Weight: 885.92
Molecule Type: Small molecule
Associated Items:
This compound is not in our inventory system
Names and Identifiers
Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccc(O)cc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C(O)[C@@H]2O
Standard InChI: InChI=1S/C47H51NO16/c1-23-30(62-43(58)33(52)32(26-17-19-29(51)20-18-26)48-41(56)27-13-9-7-10-14-27)21-47(59)40(63-42(57)28-15-11-8-12-16-28)36-45(6,38(55)35(61-24(2)49)31(23)44(47,4)5)37(54)34(53)39-46(36,22-60-39)64-25(3)50/h7-20,30,32-37,39-40,51-54,59H,21-22H2,1-6H3,(H,48,56)/t30-,32-,33+,34?,35+,36-,37-,39+,40-,45-,46+,47+/m0/s1
Standard InChI Key: NEGGNAWLXHJUEM-DVSFGLITSA-N
Molfile:
RDKit 2D
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M ENDAlternative Forms
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 |
|---|
Calculated Properties
| Molecular Weight: 885.92 | Molecular Weight (Monoisotopic): 885.3208 | AlogP: 2.41 | #Rotatable Bonds: 10 |
| Polar Surface Area: 261.75 | Molecular Species: NEUTRAL | HBA: 16 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.48 | CX Basic pKa: ┄ | CX LogP: 2.54 | CX LogD: 2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 64 | QED Weighted: 0.10 | Np Likeness Score: 1.77 |
References
| 1. Vaclavikova R, Soucek P, Svobodova L, Anzenbacher P, Simek P, Guengerich FP, Gut I.. (2004) Different in vitro metabolism of paclitaxel and docetaxel in humans, rats, pigs, and minipigs., 32 (6): [PMID:15155559] [10.1124/dmd.32.6.666] |
Source
Source(1):