| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5289416
Max Phase: Preclinical
Molecular Formula: C27H42ClNO5
Molecular Weight: 496.09
Associated Items:
Representations
Canonical SMILES: CCCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)C1=CCC[C@@H](OC(C)=O)C1=O)OC
Standard InChI: InChI=1S/C27H42ClNO5/c1-4-5-6-7-8-10-14-23(33-3)15-11-9-12-18-26(31)29-20-22(19-28)24-16-13-17-25(27(24)32)34-21(2)30/h9,11,16,19,23,25H,4-8,10,12-15,17-18,20H2,1-3H3,(H,29,31)/b11-9+,22-19-/t23-,25+/m0/s1
Standard InChI Key: KEGMQFUKUGREIC-IRNGHIBZSA-N
Associated Targets(Human)
NCI-H460 60772 Activities
Associated Targets(non-human)
N2a 708 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 496.09 | Molecular Weight (Monoisotopic): 495.2752 | AlogP: 5.94 | #Rotatable Bonds: 17 |
| Polar Surface Area: 81.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.51 | CX LogD: 5.51 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.15 | Np Likeness Score: 1.61 |
References
| 1. Xu J, Zhang T, Yao J, Lu J, Liu Z, Ding L.. (2020) Recent advances in chemistry and bioactivity of marine cyanobacteria Moorea species., 201 [PMID:32652435] [10.1016/j.ejmech.2020.112473] |
Source
Source(1):