| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277719
Max Phase: Preclinical
Molecular Formula: C30H30N6O4
Molecular Weight: 538.61
Associated Items:
Representations
Canonical SMILES: O=C1Cc2cccc(c2)OCCOc2cccc(c2)CC(=O)Nc2ccc(nn2)CCCCc2ccc(nn2)N1
Standard InChI: InChI=1S/C30H30N6O4/c37-29-19-21-5-3-9-25(17-21)39-15-16-40-26-10-4-6-22(18-26)20-30(38)32-28-14-12-24(34-36-28)8-2-1-7-23-11-13-27(31-29)35-33-23/h3-6,9-14,17-18H,1-2,7-8,15-16,19-20H2,(H,31,35,37)(H,32,36,38)
Standard InChI Key: YQIIBXMYJJVQCG-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: 538.61 | Molecular Weight (Monoisotopic): 538.2329 | AlogP: 3.97 | #Rotatable Bonds: 0 |
| Polar Surface Area: 128.22 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.00 | CX Basic pKa: 2.47 | CX LogP: 3.60 | CX LogD: 3.60 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.34 | Np Likeness Score: 0.47 |
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):