| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094482
Max Phase: Preclinical
Molecular Formula: C32H38ClN3O8
Molecular Weight: 628.12
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@H]1C[C@@]23CC[C@@H](C)[C@@](C)([C@H](OC(=O)CCl)C[C@@H](C4=CCn5c(=O)n(-c6ccccc6)c(=O)n5C4)[C@@H]2C)[C@]3(O)C1=O
Standard InChI: InChI=1S/C32H38ClN3O8/c1-18-10-12-31-15-24(43-20(3)37)27(39)32(31,42)30(18,4)25(44-26(38)16-33)14-23(19(31)2)21-11-13-34-28(40)36(29(41)35(34)17-21)22-8-6-5-7-9-22/h5-9,11,18-19,23-25,42H,10,12-17H2,1-4H3/t18-,19+,23-,24+,25-,30+,31+,32-/m1/s1
Standard InChI Key: GRLGFWMIZONOEE-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 |
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Properties
| Molecular Weight: 628.12 | Molecular Weight (Monoisotopic): 627.2347 | AlogP: 2.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 138.83 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.23 | CX Basic pKa: | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.30 | Np Likeness Score: 1.46 |
References
| 1. (2020) Compounds that induce ferroptic cell death, |
Source
Source(1):