| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4580504
Max Phase: Preclinical
Molecular Formula: C17H11N3O4S
Molecular Weight: 353.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1c(-c2ccco2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O
Standard InChI: InChI=1S/C17H11N3O4S/c18-8-12-14(13-5-2-6-24-13)19-17(20-15(12)21)25-9-10-3-1-4-11(7-10)16(22)23/h1-7H,9H2,(H,22,23)(H,19,20,21)
Standard InChI Key: FURQWAPWSOKFNL-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: 353.36 | Molecular Weight (Monoisotopic): 353.0470 | AlogP: 2.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 119.98 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.03 | CX Basic pKa: | CX LogP: 2.31 | CX LogD: -1.37 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -1.86 |
References
| 1. (2017) Inhibitors of alpha-amino-beta-carboxymuconic acid semialdehyde decarboxylase, |
Source
Source(1):