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ID: ALA2133100
Max Phase: Preclinical
Molecular Formula: C14H8N2O7
Molecular Weight: 316.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
Standard InChI: InChI=1S/C14H8N2O7/c17-13(8-1-3-9(4-2-8)14(18)19)10-5-11(15(20)21)7-12(6-10)16(22)23/h1-7H,(H,18,19)
Standard InChI Key: JGWJPMYOQRTWEX-UHFFFAOYSA-N
Associated Targets(Human)
Ataxin-2 54410 Activities
Associated Targets(non-human)
Transcription factor SKN7 365 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: 316.23 | Molecular Weight (Monoisotopic): 316.0332 | AlogP: 2.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 140.65 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.75 | CX Basic pKa: | CX LogP: 2.97 | CX LogD: -0.31 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.51 | Np Likeness Score: -0.57 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):