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ID: ALA5271248
Max Phase: Preclinical
Molecular Formula: C34H38N6O5
Molecular Weight: 610.72
Associated Items:
Representations
Canonical SMILES: O=C1Cc2cccc(c2)OCCCOCCCOc2cccc(c2)CC(=O)Nc2ccc(nn2)CCCCc2ccc(nn2)N1
Standard InChI: InChI=1S/C34H38N6O5/c41-33-23-25-7-3-11-29(21-25)44-19-5-17-43-18-6-20-45-30-12-4-8-26(22-30)24-34(42)36-32-16-14-28(38-40-32)10-2-1-9-27-13-15-31(35-33)39-37-27/h3-4,7-8,11-16,21-22H,1-2,5-6,9-10,17-20,23-24H2,(H,35,39,41)(H,36,40,42)
Standard InChI Key: MUBLZKUWPDAGSB-UHFFFAOYSA-N
Associated Targets(Human)
Glutaminase kidney isoform, mitochondrial 16997 Activities
A549 127892 Activities
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NCI-H460 60772 Activities
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NCI-H358 882 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 610.72 | Molecular Weight (Monoisotopic): 610.2904 | AlogP: 4.76 | #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: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.29 | 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):