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ID: ALA5272648
Max Phase: Preclinical
Molecular Formula: C20H21N7O2S
Molecular Weight: 423.50
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
Standard InChI: InChI=1S/C20H21N7O2S/c1-2-17(28)22-16-11-10-14(24-25-16)7-3-4-9-19-26-27-20(30-19)23-18(29)13-15-8-5-6-12-21-15/h2,5-6,8,10-12H,1,3-4,7,9,13H2,(H,22,25,28)(H,23,27,29)
Standard InChI Key: RBCWNCOQJAAYCZ-UHFFFAOYSA-N
Associated Targets(Human)
Glutaminase kidney isoform, mitochondrial 16997 Activities
Associated Targets(non-human)
Glutamate dehydrogenase 27 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: 423.50 | Molecular Weight (Monoisotopic): 423.1477 | AlogP: 2.59 | #Rotatable Bonds: 10 |
| Polar Surface Area: 122.65 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.94 | CX Basic pKa: 4.33 | CX LogP: 2.23 | CX LogD: 1.70 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.38 | Np Likeness Score: -1.89 |
References
| 1. Song J, Pan C, Li J, Bai R, Zeng Z, Han Y, Chen Z, Hou W, Li Y, Ruan BH.. (2023) Synthesis of Novel Kidney-Type Glutaminase Allosteric Inhibitors Targeting the Critical Lys-320 Residue., 14 (1.0): [PMID:36655131] [10.1021/acsmedchemlett.2c00302] |
Source
Source(1):