| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4514322
Max Phase: Preclinical
Molecular Formula: C15H11N3O5
Molecular Weight: 313.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1c(/C=C/c2cccc(OCC(=O)O)c2)[nH]c(=O)[nH]c1=O
Standard InChI: InChI=1S/C15H11N3O5/c16-7-11-12(17-15(22)18-14(11)21)5-4-9-2-1-3-10(6-9)23-8-13(19)20/h1-6H,8H2,(H,19,20)(H2,17,18,21,22)/b5-4+
Standard InChI Key: RDILAHXOKQXVMH-SNAWJCMRSA-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: 313.27 | Molecular Weight (Monoisotopic): 313.0699 | AlogP: 0.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 136.04 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.57 | CX Basic pKa: | CX LogP: 0.46 | CX LogD: -4.78 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -0.86 |
References
| 1. (2018) Inhibitors of alpha-amino-beta-carboxymuconic acid semialdehyde decarboxylase, |
Source
Source(1):