ID: ALA406056
PubChem CID: 9988916
Max Phase: Preclinical
Molecular Formula: C60H66NNa2O19P
Molecular Weight: 1138.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)CC(C)(C)c3c(C)cc(C)cc3OP(=O)([O-])[O-])C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C.[Na+].[Na+]
Standard InChI: InChI=1S/C60H68NO19P.2Na/c1-32-26-33(2)45(40(27-32)80-81(71,72)73)56(6,7)30-44(64)77-42-28-43-59(31-74-43,79-36(5)63)50-52(78-54(68)39-24-18-13-19-25-39)60(70)29-41(34(3)46(57(60,8)9)49(75-35(4)62)51(66)58(42,50)10)76-55(69)48(65)47(37-20-14-11-15-21-37)61-53(67)38-22-16-12-17-23-38;;/h11-27,41-43,47-50,52,65,70H,28-31H2,1-10H3,(H,61,67)(H2,71,72,73);;/q;2*+1/p-2/t41-,42-,43+,47-,48+,49+,50-,52-,58+,59-,60+;;/m0../s1
Standard InChI Key: PSYOXIYFDWLEEC-MTASYCBLSA-L
Molfile:
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M CHG 4 1 1 41 -1 42 -1 85 1
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: 1138.17 | Molecular Weight (Monoisotopic): 1137.4123 | 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. Ueda Y, Mikkilineni AB, Knipe JO, Rose WC, Casazza AM, Vyas DM. (1993) Novel water soluble phosphate prodrugs of taxol possessing in vivo antitumor activity, 3 (8): [10.1016/S0960-894X(00)80058-X] |
Source(1):