| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4796997
Max Phase: Preclinical
Molecular Formula: C18H15N3O3S2
Molecular Weight: 385.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#CC1=C(c2cccs2)NC(SCc2cccc(CC(=O)O)c2)NC1=O
Standard InChI: InChI=1S/C18H15N3O3S2/c19-9-13-16(14-5-2-6-25-14)20-18(21-17(13)24)26-10-12-4-1-3-11(7-12)8-15(22)23/h1-7,18,20H,8,10H2,(H,21,24)(H,22,23)
Standard InChI Key: OVFSODMEEKDHLJ-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: 385.47 | Molecular Weight (Monoisotopic): 385.0555 | AlogP: 2.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.22 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.28 | CX Basic pKa: | CX LogP: 3.38 | CX LogD: 0.40 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -0.95 |
References
| 1. Yang Y,Borel T,de Azambuja F,Johnson D,Sorrentino JP,Udokwu C,Davis I,Liu A,Altman RA. (2021) Diflunisal Derivatives as Modulators of ACMS Decarboxylase Targeting the Tryptophan-Kynurenine Pathway., 64 (1.0): [PMID:33369426] [10.1021/acs.jmedchem.0c01762] |
Source
Source(1):