| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3629573
Max Phase: Preclinical
Molecular Formula: C21H16N2O3S
Molecular Weight: 376.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)/C(=C/c2cccc(-c3ccc4c5c3CCC(=O)N5CC4)c2)S1
Standard InChI: InChI=1S/C21H16N2O3S/c24-18-7-6-16-15(5-4-13-8-9-23(18)19(13)16)14-3-1-2-12(10-14)11-17-20(25)22-21(26)27-17/h1-5,10-11H,6-9H2,(H,22,25,26)/b17-11-
Standard InChI Key: CGUAICJZQHKUOC-BOPFTXTBSA-N
Associated Targets(non-human)
Kynurenine/alpha-aminoadipate aminotransferase 41 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 376.44 | Molecular Weight (Monoisotopic): 376.0882 | AlogP: 3.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.48 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.20 | CX Basic pKa: | CX LogP: 2.94 | CX LogD: 1.79 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.81 | Np Likeness Score: -0.87 |
References
| 1. Dounay AB, Tuttle JB, Verhoest PR.. (2015) Challenges and Opportunities in the Discovery of New Therapeutics Targeting the Kynurenine Pathway., 58 (22): [PMID:26207924] [10.1021/acs.jmedchem.5b00461] |
Source
Source(1):