| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278360
Max Phase: Preclinical
Molecular Formula: C27H39ClN2O4
Molecular Weight: 491.07
Associated Items:
Representations
Canonical SMILES: C=CCCC/C(=C/Cl)CCC(C)/C=C/CCC(=O)NCC/C(=C\C(=O)N1C(=O)C=C[C@@H]1C)OC
Standard InChI: InChI=1S/C27H39ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h5,8,10,14,16,19-22H,1,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31)/b10-8+,23-20-,24-19+/t21?,22-/m0/s1
Standard InChI Key: PRVBXXHHHXSICY-QTVAYGDVSA-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 |
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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: 491.07 | Molecular Weight (Monoisotopic): 490.2598 | AlogP: 5.57 | #Rotatable Bonds: 16 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.21 | CX Basic pKa: | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.13 | Np Likeness Score: 1.46 |
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):