| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266308
Max Phase: Preclinical
Molecular Formula: C32H36N6O5S
Molecular Weight: 616.74
Associated Items:
Representations
Canonical SMILES: O=C1Cc2cccc(c2)OCCCOCCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
Standard InChI: InChI=1S/C32H36N6O5S/c39-29-21-23-7-3-10-26(19-23)42-17-5-15-41-16-6-18-43-27-11-4-8-24(20-27)22-30(40)34-32-38-37-31(44-32)12-2-1-9-25-13-14-28(33-29)36-35-25/h3-4,7-8,10-11,13-14,19-20H,1-2,5-6,9,12,15-18,21-22H2,(H,33,36,39)(H,34,38,40)
Standard InChI Key: FLXATCJPTOAFLA-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: 616.74 | Molecular Weight (Monoisotopic): 616.2468 | AlogP: 4.82 | #Rotatable Bonds: 0 |
| Polar Surface Area: 137.45 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.95 | CX Basic pKa: 2.88 | CX LogP: 3.72 | CX LogD: 3.20 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.28 | 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):