| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270634
Max Phase: Preclinical
Molecular Formula: C32H34N6O5
Molecular Weight: 582.66
Associated Items:
Representations
Canonical SMILES: O=C1Cc2cccc(c2)OCCOCCOc2cccc(c2)CC(=O)Nc2ccc(nn2)CCCCc2ccc(nn2)N1
Standard InChI: InChI=1S/C32H34N6O5/c39-31-21-23-5-3-9-27(19-23)42-17-15-41-16-18-43-28-10-4-6-24(20-28)22-32(40)34-30-14-12-26(36-38-30)8-2-1-7-25-11-13-29(33-31)37-35-25/h3-6,9-14,19-20H,1-2,7-8,15-18,21-22H2,(H,33,37,39)(H,34,38,40)
Standard InChI Key: FSFUVKMHLNWGIS-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: 582.66 | Molecular Weight (Monoisotopic): 582.2591 | AlogP: 3.98 | #Rotatable Bonds: 0 |
| Polar Surface Area: 137.45 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.00 | CX Basic pKa: 3.19 | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.32 | Np Likeness Score: 0.33 |
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):