| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5083710
Max Phase: Preclinical
Molecular Formula: C34H39N3O8
Molecular Weight: 617.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CO[C@H]1C[C@@]23CC[C@@H](C)[C@@](C)([C@H](OC(=O)c4ccco4)C[C@@H](C4=CCn5c(=O)n(-c6ccccc6)c(=O)n5C4)[C@@H]2C)[C@]3(O)C1=O
Standard InChI: InChI=1S/C34H39N3O8/c1-20-12-14-33-18-26(43-4)28(38)34(33,42)32(20,3)27(45-29(39)25-11-8-16-44-25)17-24(21(33)2)22-13-15-35-30(40)37(31(41)36(35)19-22)23-9-6-5-7-10-23/h5-11,13,16,20-21,24,26-27,42H,12,14-15,17-19H2,1-4H3/t20-,21+,24-,26+,27-,32+,33+,34-/m1/s1
Standard InChI Key: CGARKTIBMSCEBQ-ZGWJIZBKSA-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: 617.70 | Molecular Weight (Monoisotopic): 617.2737 | AlogP: 3.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 134.90 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.24 | CX Basic pKa: | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.34 | Np Likeness Score: 1.17 |
References
| 1. (2020) Compounds that induce ferroptic cell death, |
Source
Source(1):