| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4574277
Max Phase: Preclinical
Molecular Formula: C15H13N3O8
Molecular Weight: 363.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1OCC(=O)O
Standard InChI: InChI=1S/C15H13N3O8/c1-25-10-4-2-3-8(13(10)26-7-11(19)20)5-6-9-12(18(23)24)14(21)17-15(22)16-9/h2-6H,7H2,1H3,(H,19,20)(H2,16,17,21,22)/b6-5+
Standard InChI Key: RJGQBXLNCXPQMA-AATRIKPKSA-N
Associated Targets(Human)
2-amino-3-carboxymuconate-6-semialdehyde decarboxylase 133 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 363.28 | Molecular Weight (Monoisotopic): 363.0703 | AlogP: 0.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 164.62 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.43 | CX Basic pKa: | CX LogP: 0.26 | CX LogD: -4.48 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: -0.67 |
References
| 1. (2018) Inhibitors of alpha-amino-beta-carboxymuconic acid semialdehyde decarboxylase, |
Source
Source(1):