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ID: ALA5281625
Max Phase: Preclinical
Molecular Formula: C27H25N7O4S
Molecular Weight: 543.61
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
Standard InChI: InChI=1S/C27H25N7O4S/c35-24(13-9-18-8-11-21-22(15-18)38-17-37-21)29-23-12-10-19(31-32-23)5-1-2-7-26-33-34-27(39-26)30-25(36)16-20-6-3-4-14-28-20/h3-4,6,8-15H,1-2,5,7,16-17H2,(H,29,32,35)(H,30,34,36)/b13-9+
Standard InChI Key: LUWFPXNEMLWCHK-UKTHLTGXSA-N
Associated Targets(Human)
HCT-116 (91556 Activities)
A549 (127892 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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Associated Targets(non-human)
H22 (575 Activities)
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GLUD1 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: 543.61 | Molecular Weight (Monoisotopic): 543.1689 | AlogP: 3.85 | #Rotatable Bonds: 11 |
| Polar Surface Area: 141.11 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.94 | CX Basic pKa: 4.33 | CX LogP: 3.46 | CX LogD: 2.92 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.21 | Np Likeness Score: -1.47 |
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):