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ID: ALA2142830
Max Phase: Preclinical
Molecular Formula: C17H14N4O5
Molecular Weight: 354.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2[nH]nc(O)c2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
Standard InChI: InChI=1S/C17H14N4O5/c1-26-13-8-4-10(5-9-13)14-15(17(23)20-19-14)18-16(22)11-2-6-12(7-3-11)21(24)25/h2-9H,1H3,(H,18,22)(H2,19,20,23)
Standard InChI Key: VWQAJCYKXGKORL-UHFFFAOYSA-N
Associated Targets(Human)
Sentrin-specific protease 8 1687 Activities
Glutaminase kidney isoform, mitochondrial 16997 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 354.32 | Molecular Weight (Monoisotopic): 354.0964 | AlogP: 2.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 130.38 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.74 | CX Basic pKa: 1.06 | CX LogP: 3.01 | CX LogD: 2.60 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: -1.23 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):