| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5076207
Max Phase: Preclinical
Molecular Formula: C32H39N3O9
Molecular Weight: 609.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)OCC(=O)O[C@@H]1C[C@@H](C2=CCn3c(=O)n(-c4ccccc4)c(=O)n3C2)[C@H](C)[C@@]23CC[C@@H](C)[C@]1(C)[C@]2(O)C(=O)[C@@H](O)C3
Standard InChI: InChI=1S/C32H39N3O9/c1-18-10-12-31-15-24(37)27(39)32(31,42)30(18,4)25(44-26(38)17-43-20(3)36)14-23(19(31)2)21-11-13-33-28(40)35(29(41)34(33)16-21)22-8-6-5-7-9-22/h5-9,11,18-19,23-25,37,42H,10,12-17H2,1-4H3/t18-,19+,23-,24+,25-,30+,31+,32-/m1/s1
Standard InChI Key: NZWATKANNCPYJC-DVRFDCPFSA-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 |
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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: 609.68 | Molecular Weight (Monoisotopic): 609.2686 | AlogP: 1.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 159.06 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.20 | CX Basic pKa: | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.38 | Np Likeness Score: 1.48 |
References
| 1. (2020) Compounds that induce ferroptic cell death, |
Source
Source(1):