| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288019
Max Phase: Preclinical
Molecular Formula: C31H32N6O4
Molecular Weight: 552.64
Associated Items:
Representations
Canonical SMILES: O=C1Cc2cccc(c2)OCCCOc2cccc(c2)CC(=O)Nc2ccc(nn2)CCCCc2cnnc(c2)N1
Standard InChI: InChI=1S/C31H32N6O4/c38-30-19-22-7-3-10-26(16-22)40-14-5-15-41-27-11-4-8-23(17-27)20-31(39)34-29-18-24(21-32-36-29)6-1-2-9-25-12-13-28(33-30)37-35-25/h3-4,7-8,10-13,16-18,21H,1-2,5-6,9,14-15,19-20H2,(H,33,37,38)(H,34,36,39)
Standard InChI Key: MJSOXQYCCGLOSK-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: 552.64 | Molecular Weight (Monoisotopic): 552.2485 | AlogP: 4.36 | #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: 10.93 | CX Basic pKa: 2.55 | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.33 | Np Likeness Score: 0.45 |
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):