| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275641
Max Phase: Preclinical
Molecular Formula: C26H26N6O4S2
Molecular Weight: 550.67
Associated Items:
Representations
Canonical SMILES: O=C1Cc2cccc(c2)OCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2nnc(s2)N1
Standard InChI: InChI=1S/C26H26N6O4S2/c33-21-15-17-5-3-7-19(13-17)35-11-12-36-20-8-4-6-18(14-20)16-22(34)28-26-32-30-24(38-26)10-2-1-9-23-29-31-25(27-21)37-23/h3-8,13-14H,1-2,9-12,15-16H2,(H,27,31,33)(H,28,32,34)
Standard InChI Key: FSZZXUFVDJETRV-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: 550.67 | Molecular Weight (Monoisotopic): 550.1457 | AlogP: 4.09 | #Rotatable Bonds: 0 |
| Polar Surface Area: 128.22 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.65 | CX Basic pKa: 0.24 | CX LogP: 3.71 | CX LogD: 2.66 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.34 | Np Likeness Score: 0.30 |
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):