| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280413
Max Phase: Preclinical
Molecular Formula: C30H36ClN3O7
Molecular Weight: 586.09
Associated Items:
Representations
Canonical SMILES: CC1CC[C@@]23C[C@H](O)C(=O)[C@@]2(O)[C@]1(C)[C@H](OC(=O)CCl)C[C@@H](C1=CCn2c(=O)n(-c4ccccc4)c(=O)n2C1)[C@@H]3C
Standard InChI: InChI=1S/C30H36ClN3O7/c1-17-9-11-29-14-22(35)25(37)30(29,40)28(17,3)23(41-24(36)15-31)13-21(18(29)2)19-10-12-32-26(38)34(27(39)33(32)16-19)20-7-5-4-6-8-20/h4-8,10,17-18,21-23,35,40H,9,11-16H2,1-3H3/t17?,18-,21+,22-,23+,28-,29-,30+/m0/s1
Standard InChI Key: LLYJISDUHFXOHK-RYOXJCFPSA-N
Associated Targets(Human)
ES-2 58 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: 586.09 | Molecular Weight (Monoisotopic): 585.2242 | AlogP: 2.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 132.76 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.20 | CX Basic pKa: | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.32 | Np Likeness Score: 1.48 |
References
| 1. Yin L, Liu P, Jin Y, Ning Z, Yang Y, Gao H.. (2022) Ferroptosis-related small-molecule compounds in cancer therapy: Strategies and applications., 244 [PMID:36332549] [10.1016/j.ejmech.2022.114861] |
Source
Source(1):