| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5092056
Max Phase: Preclinical
Molecular Formula: C32H38ClNO7
Molecular Weight: 584.11
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC[C@@]23C[C@H](O)C(=O)[C@@]2(O)[C@]1(C)[C@H](OC(=O)CCl)C[C@@H](C1=CCC2C(=O)N(c4ccccc4)C(=O)C2C1)[C@@H]3C
Standard InChI: InChI=1S/C32H38ClNO7/c1-17-11-12-31-15-24(35)27(37)32(31,40)30(17,3)25(41-26(36)16-33)14-22(18(31)2)19-9-10-21-23(13-19)29(39)34(28(21)38)20-7-5-4-6-8-20/h4-9,17-18,21-25,35,40H,10-16H2,1-3H3/t17-,18+,21?,22-,23?,24+,25-,30+,31+,32-/m1/s1
Standard InChI Key: IQEOPRCGBJOMRJ-SHUUXPRYSA-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: 584.11 | Molecular Weight (Monoisotopic): 583.2337 | AlogP: 3.81 | #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: 3.69 | CX LogD: 3.69 |
| Aromatic Rings: 1 | Heavy Atoms: 41 | QED Weighted: 0.24 | Np Likeness Score: 1.41 |
References
| 1. (2020) Compounds that induce ferroptic cell death, |
Source
Source(1):