| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283102
Max Phase: Preclinical
Molecular Formula: C33H38N6O4S
Molecular Weight: 614.77
Associated Items:
Representations
Canonical SMILES: O=C1Cc2cccc(c2)OCCCCCCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
Standard InChI: InChI=1S/C33H38N6O4S/c40-30-22-24-10-8-13-27(20-24)42-18-6-2-1-3-7-19-43-28-14-9-11-25(21-28)23-31(41)35-33-39-38-32(44-33)15-5-4-12-26-16-17-29(34-30)37-36-26/h8-11,13-14,16-17,20-21H,1-7,12,15,18-19,22-23H2,(H,34,37,40)(H,35,39,41)
Standard InChI Key: VBAOKLACUSUZCU-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: 614.77 | Molecular Weight (Monoisotopic): 614.2675 | AlogP: 5.98 | #Rotatable Bonds: 0 |
| Polar Surface Area: 128.22 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.95 | CX Basic pKa: 1.89 | CX LogP: 5.56 | CX LogD: 5.04 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.25 | Np Likeness Score: 0.46 |
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):