| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284150
Max Phase: Preclinical
Molecular Formula: C27H28N6O5S2
Molecular Weight: 580.69
Associated Items:
Representations
Canonical SMILES: O=C1Cc2cccc(c2)OCCOCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCc2nnc(s2)N1
Standard InChI: InChI=1S/C27H28N6O5S2/c34-22-16-18-4-1-6-20(14-18)37-12-10-36-11-13-38-21-7-2-5-19(15-21)17-23(35)29-27-33-31-25(40-27)9-3-8-24-30-32-26(28-22)39-24/h1-2,4-7,14-15H,3,8-13,16-17H2,(H,28,32,34)(H,29,33,35)
Standard InChI Key: DVETVMJFBWQKBL-UHFFFAOYSA-N
Associated Targets(Human)
Glutaminase kidney isoform, mitochondrial 16997 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 580.69 | Molecular Weight (Monoisotopic): 580.1563 | AlogP: 3.72 | #Rotatable Bonds: 0 |
| Polar Surface Area: 137.45 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.65 | CX Basic pKa: 0.22 | CX LogP: 3.21 | CX LogD: 2.17 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.32 | Np Likeness Score: 0.16 |
References
| 1. Lee EJ, Duggirala KB, Lee Y, Yun MR, Jang J, Cyriac R, Jung ME, Choi G, Chae CH, Cho BC, Lee K.. (2022) Novel allosteric glutaminase 1 inhibitors with macrocyclic structure activity relationship analysis., 75 [PMID:36038117] [10.1016/j.bmcl.2022.128956] |
Source
Source(1):