| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4104310
Max Phase: Preclinical
Molecular Formula: C16H13ClN2O5
Molecular Weight: 348.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCn1c(=O)oc2cc(OCc3ccccn3)c(Cl)cc21
Standard InChI: InChI=1S/C16H13ClN2O5/c17-11-7-12-14(24-16(22)19(12)6-4-15(20)21)8-13(11)23-9-10-3-1-2-5-18-10/h1-3,5,7-8H,4,6,9H2,(H,20,21)
Standard InChI Key: VIXQYKRJXFZDNN-UHFFFAOYSA-N
Associated Targets(Human)
Kynurenine 3-monooxygenase 379 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: 348.74 | Molecular Weight (Monoisotopic): 348.0513 | AlogP: 2.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.56 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.08 | CX Basic pKa: 3.87 | CX LogP: 0.99 | CX LogD: -1.50 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -1.65 |
References
| 1. Walker AL, Ancellin N, Beaufils B, Bergeal M, Binnie M, Bouillot A, Clapham D, Denis A, Haslam CP, Holmes DS, Hutchinson JP, Liddle J, McBride A, Mirguet O, Mowat CG, Rowland P, Tiberghien N, Trottet L, Uings I, Webster SP, Zheng X, Mole DJ.. (2017) Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis., 60 (8): [PMID:28398044] [10.1021/acs.jmedchem.7b00055] |
Source
Source(1):