| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5083529
Max Phase: Preclinical
Molecular Formula: C29H36ClNO7
Molecular Weight: 546.06
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCN1C(=O)C2CC=C([C@@H]3C[C@@H](OC(=O)CCl)[C@]4(C)[C@H](C)CC[C@]5(C[C@H](O)C(=O)[C@]54O)[C@H]3C)CC2C1=O
Standard InChI: InChI=1S/C29H36ClNO7/c1-5-10-31-25(35)18-7-6-17(11-20(18)26(31)36)19-12-22(38-23(33)14-30)27(4)15(2)8-9-28(16(19)3)13-21(32)24(34)29(27,28)37/h1,6,15-16,18-22,32,37H,7-14H2,2-4H3/t15-,16+,18?,19-,20?,21+,22-,27+,28+,29-/m1/s1
Standard InChI Key: UQINDGRIYWGWCE-OPZZZPQTSA-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 |
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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: 546.06 | Molecular Weight (Monoisotopic): 545.2180 | AlogP: 2.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 121.21 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.20 | CX Basic pKa: | CX LogP: 2.26 | CX LogD: 2.26 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.18 | Np Likeness Score: 1.57 |
References
| 1. (2020) Compounds that induce ferroptic cell death, |
Source
Source(1):