| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3403525
Max Phase: Preclinical
Molecular Formula: C20H17N3O4
Molecular Weight: 363.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc2cc(OC(=O)c3ccc(NC(=N)N)cc3)ccc2c1
Standard InChI: InChI=1S/C20H17N3O4/c1-26-18(24)15-3-2-14-11-17(9-6-13(14)10-15)27-19(25)12-4-7-16(8-5-12)23-20(21)22/h2-11H,1H3,(H4,21,22,23)
Standard InChI Key: DVNNDDZBSYOOIJ-UHFFFAOYSA-N
Associated Targets(Human)
Hepatocyte growth factor activator 149 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: 363.37 | Molecular Weight (Monoisotopic): 363.1219 | AlogP: 3.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 114.50 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.58 | CX LogP: 3.60 | CX LogD: 3.21 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.28 | Np Likeness Score: -0.40 |
References
| 1. Franco FM, Jones DE, Harris PK, Han Z, Wildman SA, Jarvis CM, Janetka JW.. (2015) Structure-based discovery of small molecule hepsin and HGFA protease inhibitors: Evaluation of potency and selectivity derived from distinct binding pockets., 23 (10): [PMID:25882520] [10.1016/j.bmc.2015.03.072] |
Source
Source(1):