| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4782565
Max Phase: Preclinical
Molecular Formula: C23H27Cl2NO3
Molecular Weight: 436.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(CC)C(=O)c1ccc(OCC(=O)NC23CC4CC(CC(C4)C2)C3)c(Cl)c1Cl
Standard InChI: InChI=1S/C23H27Cl2NO3/c1-3-13(2)22(28)17-4-5-18(21(25)20(17)24)29-12-19(27)26-23-9-14-6-15(10-23)8-16(7-14)11-23/h4-5,14-16H,2-3,6-12H2,1H3,(H,26,27)
Standard InChI Key: ATUMDZMJVBJMOV-UHFFFAOYSA-N
Associated Targets(Human)
Glutathione S-transferase Pi 449 Activities
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: 436.38 | Molecular Weight (Monoisotopic): 435.1368 | AlogP: 5.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.43 | CX Basic pKa: | CX LogP: 5.16 | CX LogD: 5.16 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -0.42 |
References
| 1. Li X,Lü Z,Wang C,Li K,Xu F,Xu P,Niu Y. (2021) Induction of Apoptosis in Cancer Cells by Glutathione Transferase Inhibitor Mediated Hydrophobic Tagging Molecules., 12 (5.0): [PMID:34055217] [10.1021/acsmedchemlett.0c00627] |
Source
Source(1):