ID: ALA5271310
Max Phase: Preclinical
Molecular Formula: C66H106O22
Molecular Weight: 1251.55
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](OC(=O)[C@@H](C)CC)[C@H](O[C@@H]3[C@@H](O)[C@H]4OC(=O)CCCCCCCCC[C@@H](CCCCC)O[C@@H]5O[C@H](CO)[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/C66H106O22/c1-8-11-13-14-15-16-19-22-29-35-47(68)82-55-41(5)77-63(59(52(55)73)84-49(70)38-37-44-31-26-24-27-32-44)86-57-43(7)79-65(61(54(57)75)85-62(76)40(4)10-3)87-56-42(6)78-64-60(53(56)74)83-48(69)36-30-23-20-17-18-21-28-34-45(33-25-12-9-2)80-66-58(88-64)51(72)50(71)46(39-67)81-66/h24,26-27,31-32,37-38,40-43,45-46,50-61,63-67,71-75H,8-23,25,28-30,33-36,39H2,1-7H3/b38-37+/t40-,41-,42-,43-,45+,46+,50+,51-,52+,53+,54+,55-,56-,57-,58+,59+,60+,61+,63-,64-,65-,66+/m0/s1
Standard InChI Key: NHNVYAWYZRFGCK-NVEPEHSLSA-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: 1251.55 | Molecular Weight (Monoisotopic): 1250.7176 | 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):