| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4530111
Max Phase: Preclinical
Molecular Formula: C22H19N3O3S
Molecular Weight: 405.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cccc(CSc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)c1
Standard InChI: InChI=1S/C22H19N3O3S/c1-3-28-21(27)17-6-4-5-15(11-17)13-29-22-24-19(18(12-23)20(26)25-22)16-9-7-14(2)8-10-16/h4-11H,3,13H2,1-2H3,(H,24,25,26)
Standard InChI Key: MPBOXDWGHYBOFO-UHFFFAOYSA-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: 405.48 | Molecular Weight (Monoisotopic): 405.1147 | AlogP: 4.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.80 | CX Basic pKa: | CX LogP: 4.47 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: -1.75 |
References
| 1. (2017) Inhibitors of alpha-amino-beta-carboxymuconic acid semialdehyde decarboxylase, |
Source
Source(1):