| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274276
Max Phase: Preclinical
Molecular Formula: C51H96O15
Molecular Weight: 949.31
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C51H96O15/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-43(54)64-39(36-61-42(53)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h39-41,44-52,55-60H,3-38H2,1-2H3/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1
Standard InChI Key: OPZFUJLNUFOANT-HXXRYREZSA-N
Associated Targets(non-human)
Fatty acid synthase 19 Activities
Molecule Features
| 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 |
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 |
|---|
Properties
| Molecular Weight: 949.31 | Molecular Weight (Monoisotopic): 948.6749 | AlogP: 7.61 | #Rotatable Bonds: 42 |
| Polar Surface Area: 231.13 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 7 |
| #RO5 Violations: 4 | HBA (Lipinski): 15 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 11.91 | CX Basic pKa: | CX LogP: 10.24 | CX LogD: 10.24 |
| Aromatic Rings: 0 | Heavy Atoms: 66 | QED Weighted: 0.02 | Np Likeness Score: 0.80 |
References
| 1. Govindarajan M.. (2018) Amphiphilic glycoconjugates as potential anti-cancer chemotherapeutics., 143 [PMID:29126728] [10.1016/j.ejmech.2017.10.015] |
Source
Source(1):