| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4777293
Max Phase: Preclinical
Molecular Formula: C31H42Cl2N2O4
Molecular Weight: 577.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(CC)C(=O)c1ccc(OCC(=O)NCCCCCCNC(=O)CC23CC4CC(CC(C4)C2)C3)c(Cl)c1Cl
Standard InChI: InChI=1S/C31H42Cl2N2O4/c1-3-20(2)30(38)24-8-9-25(29(33)28(24)32)39-19-27(37)35-11-7-5-4-6-10-34-26(36)18-31-15-21-12-22(16-31)14-23(13-21)17-31/h8-9,21-23H,2-7,10-19H2,1H3,(H,34,36)(H,35,37)
Standard InChI Key: VMSKKQZBLKZSAL-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: 577.59 | Molecular Weight (Monoisotopic): 576.2522 | AlogP: 6.92 | #Rotatable Bonds: 15 |
| Polar Surface Area: 84.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.10 | CX LogD: 6.10 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.13 | Np Likeness Score: -0.32 |
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):