| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3403527
Max Phase: Preclinical
Molecular Formula: C14H16N4O2S
Molecular Weight: 304.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(NC(=N)N)cc2)cc1
Standard InChI: InChI=1S/C14H16N4O2S/c1-10-2-8-13(9-3-10)21(19,20)18-12-6-4-11(5-7-12)17-14(15)16/h2-9,18H,1H3,(H4,15,16,17)
Standard InChI Key: YEBKIPDWIJVJKE-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: 304.38 | Molecular Weight (Monoisotopic): 304.0994 | AlogP: 2.10 | #Rotatable Bonds: 4 |
| Polar Surface Area: 108.07 | Molecular Species: BASE | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.38 | CX Basic pKa: 8.78 | CX LogP: 1.46 | CX LogD: 0.82 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.51 | Np Likeness Score: -1.33 |
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):