| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267470
Max Phase: Preclinical
Molecular Formula: C29H45ClN2O6
Molecular Weight: 553.14
Associated Items:
Representations
Canonical SMILES: CCCCCCCCC(O)C/C=C/CCC(=O)N(C)C/C(=C\Cl)C/C(=C\C(=O)N1CC(OC)=CC1=O)OC
Standard InChI: InChI=1S/C29H45ClN2O6/c1-5-6-7-8-9-11-14-24(33)15-12-10-13-16-27(34)31(2)21-23(20-30)17-25(37-3)18-28(35)32-22-26(38-4)19-29(32)36/h10,12,18-20,24,33H,5-9,11,13-17,21-22H2,1-4H3/b12-10+,23-20-,25-18+
Standard InChI Key: OBKZPRQPHKITSE-ICSWWSCWSA-N
Associated Targets(non-human)
L1210 27553 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: 553.14 | Molecular Weight (Monoisotopic): 552.2966 | AlogP: 5.23 | #Rotatable Bonds: 19 |
| Polar Surface Area: 96.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.32 | CX Basic pKa: | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.10 | Np Likeness Score: 1.22 |
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):