| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4531966
Max Phase: Preclinical
Molecular Formula: C18H17N3O5S
Molecular Weight: 387.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(/C=C/c2[nH]c(=S)[nH]c(=O)c2C#N)c1OC(C)(C)C(=O)O
Standard InChI: InChI=1S/C18H17N3O5S/c1-18(2,16(23)24)26-14-10(5-4-6-13(14)25-3)7-8-12-11(9-19)15(22)21-17(27)20-12/h4-8H,1-3H3,(H,23,24)(H2,20,21,22,27)/b8-7+
Standard InChI Key: FKICEOYGRQBDCT-BQYQJAHWSA-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: 387.42 | Molecular Weight (Monoisotopic): 387.0889 | AlogP: 2.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 128.20 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.27 | CX Basic pKa: | CX LogP: 2.19 | CX LogD: -1.41 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -0.54 |
References
| 1. (2018) Inhibitors of alpha-amino-beta-carboxymuconic acid semialdehyde decarboxylase, |
Source
Source(1):