| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4783350
Max Phase: Preclinical
Molecular Formula: C24H34Cl2N2O5
Molecular Weight: 501.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(CC)C(=O)c1ccc(OCC(=O)NCCCCCCNC(=O)OC(C)(C)C)c(Cl)c1Cl
Standard InChI: InChI=1S/C24H34Cl2N2O5/c1-6-16(2)22(30)17-11-12-18(21(26)20(17)25)32-15-19(29)27-13-9-7-8-10-14-28-23(31)33-24(3,4)5/h11-12H,2,6-10,13-15H2,1,3-5H3,(H,27,29)(H,28,31)
Standard InChI Key: BLNSJDGPVIVNCE-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: 501.45 | Molecular Weight (Monoisotopic): 500.1845 | AlogP: 5.72 | #Rotatable Bonds: 13 |
| Polar Surface Area: 93.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.23 | CX LogD: 5.23 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.20 | Np Likeness Score: -0.47 |
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):