| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094641
Max Phase: Preclinical
Molecular Formula: C20H20N6O4
Molecular Weight: 408.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(CNc2ccc3[nH]nc(C(=O)O)c3c2)cccc1-c1nc(N(C)C)no1
Standard InChI: InChI=1S/C20H20N6O4/c1-26(2)20-22-18(30-25-20)13-6-4-5-11(17(13)29-3)10-21-12-7-8-15-14(9-12)16(19(27)28)24-23-15/h4-9,21H,10H2,1-3H3,(H,23,24)(H,27,28)
Standard InChI Key: VALJPGUWOXMCFA-UHFFFAOYSA-N
Associated Targets(Human)
Hydroxyacid oxidase 1 99 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: 408.42 | Molecular Weight (Monoisotopic): 408.1546 | AlogP: 3.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 129.40 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.46 | CX Basic pKa: 2.77 | CX LogP: 2.33 | CX LogD: -0.58 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.42 | Np Likeness Score: -1.47 |
References
| 1. Lee ECY, McRiner AJ, Georgiadis KE, Liu J, Wang Z, Ferguson AD, Levin B, von Rechenberg M, Hupp CD, Monteiro MI, Keefe AD, Olszewski A, Eyermann CJ, Centrella P, Liu Y, Arora S, Cuozzo JW, Zhang Y, Clark MA, Huguet C, Kohlmann A.. (2021) Discovery of Novel, Potent Inhibitors of Hydroxy Acid Oxidase 1 (HAO1) Using DNA-Encoded Chemical Library Screening., 64 (10.0): [PMID:33955740] [10.1021/acs.jmedchem.0c02271] |
Source
Source(1):