| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5079094
Max Phase: Preclinical
Molecular Formula: C31H39N3O7
Molecular Weight: 565.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CO[C@H]1C[C@@]23CC[C@@H](C)[C@@](C)([C@H](OC(C)=O)C[C@@H](C4=CCn5c(=O)n(-c6ccccc6)c(=O)n5C4)[C@@H]2C)[C@]3(O)C1=O
Standard InChI: InChI=1S/C31H39N3O7/c1-18-11-13-30-16-24(40-5)26(36)31(30,39)29(18,4)25(41-20(3)35)15-23(19(30)2)21-12-14-32-27(37)34(28(38)33(32)17-21)22-9-7-6-8-10-22/h6-10,12,18-19,23-25,39H,11,13-17H2,1-5H3/t18-,19+,23-,24+,25-,29+,30+,31-/m1/s1
Standard InChI Key: HHIJMNKZMQVUFD-GHRISSMUSA-N
Associated Targets(Human)
ES-2 58 Activities
HCT-116 91556 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: Unknown | 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: 565.67 | Molecular Weight (Monoisotopic): 565.2788 | AlogP: 2.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 121.76 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.24 | CX Basic pKa: | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.45 | Np Likeness Score: 1.55 |
References
| 1. (2020) Compounds that induce ferroptic cell death, |
Source
Source(1):