| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4545578
Max Phase: Preclinical
Molecular Formula: C16H13N3O5S
Molecular Weight: 359.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(/C=C/c2[nH]c(=S)[nH]c(=O)c2C#N)c1OCC(=O)O
Standard InChI: InChI=1S/C16H13N3O5S/c1-23-12-4-2-3-9(14(12)24-8-13(20)21)5-6-11-10(7-17)15(22)19-16(25)18-11/h2-6H,8H2,1H3,(H,20,21)(H2,18,19,22,25)/b6-5+
Standard InChI Key: MLXOJPFTDFUHRN-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: 359.36 | Molecular Weight (Monoisotopic): 359.0576 | AlogP: 1.95 | #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: 3.20 | CX Basic pKa: | CX LogP: 1.19 | CX LogD: -2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.67 | Np Likeness Score: -0.86 |
References
| 1. (2018) Inhibitors of alpha-amino-beta-carboxymuconic acid semialdehyde decarboxylase, |
Source
Source(1):