| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3403526
Max Phase: Preclinical
Molecular Formula: C19H18N4O4S
Molecular Weight: 398.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc2cc(NS(=O)(=O)c3ccc(NC(=N)N)cc3)ccc2c1
Standard InChI: InChI=1S/C19H18N4O4S/c1-27-18(24)14-3-2-13-11-16(5-4-12(13)10-14)23-28(25,26)17-8-6-15(7-9-17)22-19(20)21/h2-11,23H,1H3,(H4,20,21,22)
Standard InChI Key: ZQUIVBSSFRAUHP-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: 398.44 | Molecular Weight (Monoisotopic): 398.1049 | AlogP: 2.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 134.37 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.31 | CX Basic pKa: 7.20 | CX LogP: 2.22 | CX LogD: 2.17 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.30 | Np Likeness Score: -0.99 |
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):