| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4763351
Max Phase: Preclinical
Molecular Formula: C31H42Cl2O8
Molecular Weight: 613.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(CC)C(=O)c1ccc(OCC(=O)OCCOCCOCCOCCOC23CC4CC(CC(C4)C2)C3)c(Cl)c1Cl
Standard InChI: InChI=1S/C31H42Cl2O8/c1-3-21(2)30(35)25-4-5-26(29(33)28(25)32)40-20-27(34)39-12-10-37-8-6-36-7-9-38-11-13-41-31-17-22-14-23(18-31)16-24(15-22)19-31/h4-5,22-24H,2-3,6-20H2,1H3
Standard InChI Key: UXXJJDWXABYTOH-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: 613.58 | Molecular Weight (Monoisotopic): 612.2257 | AlogP: 6.10 | #Rotatable Bonds: 19 |
| Polar Surface Area: 89.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.71 | CX LogD: 5.71 |
| Aromatic Rings: 1 | Heavy Atoms: 41 | QED Weighted: 0.08 | Np Likeness Score: -0.10 |
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):