ID: ALA5284325
Max Phase: Preclinical
Molecular Formula: C71H114O25
Molecular Weight: 1367.67
Associated Items:
Canonical SMILES: CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O[C@@H]2[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](OC(=O)C(C)C)[C@H](O[C@@H]3[C@@H](O)[C@H]4OC(=O)CCCCCCCCC[C@@H](CCCCC)O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O[C@@H]4O[C@H]3C)O[C@H]2C)O[C@H]1C
Standard InChI: InChI=1S/C71H114O25/c1-10-12-14-15-16-17-20-23-30-36-48(72)89-58-43(7)85-69(62(56(58)80)91-50(74)39-38-46-32-27-25-28-33-46)94-60-45(9)87-71(65(92-66(82)40(3)4)64(60)96-67-55(79)53(77)51(75)41(5)83-67)93-59-44(8)86-70-63(57(59)81)90-49(73)37-31-24-21-18-19-22-29-35-47(34-26-13-11-2)88-68-61(95-70)54(78)52(76)42(6)84-68/h25,27-28,32-33,38-45,47,51-65,67-71,75-81H,10-24,26,29-31,34-37H2,1-9H3/b39-38+/t41-,42+,43-,44-,45-,47+,51-,52+,53+,54-,55+,56+,57+,58-,59-,60-,61+,62+,63+,64+,65+,67-,68-,69-,70-,71-/m0/s1
Standard InChI Key: FBQCDMORWHZZPS-UGUPINMGSA-N
Molfile:
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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: | 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: 1367.67 | Molecular Weight (Monoisotopic): 1366.7649 | 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. Govindarajan M.. (2018) Amphiphilic glycoconjugates as potential anti-cancer chemotherapeutics., 143 [PMID:29126728] [10.1016/j.ejmech.2017.10.015] |
Source(1):