| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4635246
Max Phase: Preclinical
Molecular Formula: C20H16ClN3O
Molecular Weight: 349.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1ccc(Cl)cc1C1=NN(c2ccccn2)C(c2ccccc2)C1
Standard InChI: InChI=1S/C20H16ClN3O/c21-15-9-10-19(25)16(12-15)17-13-18(14-6-2-1-3-7-14)24(23-17)20-8-4-5-11-22-20/h1-12,18,25H,13H2
Standard InChI Key: BZSODIWLTBNDQE-UHFFFAOYSA-N
Associated Targets(Human)
S-formylglutathione hydrolase 14 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: 349.82 | Molecular Weight (Monoisotopic): 349.0982 | AlogP: 4.80 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.14 | CX Basic pKa: 4.28 | CX LogP: 5.09 | CX LogD: 5.02 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -1.25 |
References
| 1. Chen X, Yang Y, Su L, Cui X, Shao J, Liu S, Zhao B, Miao J.. (2020) Finding the mechanism of esterase D activation by a small molecule., 30 (11): [PMID:32247735] [10.1016/j.bmcl.2020.127150] |
Source
Source(1):