| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3403520
Max Phase: Preclinical
Molecular Formula: C24H26N6O4S
Molecular Weight: 494.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)NS(=O)(=O)c2cn(C)cn2)cc2c(C)coc12
Standard InChI: InChI=1S/C24H26N6O4S/c1-4-15-9-17(10-19-14(2)12-34-22(15)19)21(28-18-7-5-16(6-8-18)23(25)26)24(31)29-35(32,33)20-11-30(3)13-27-20/h5-13,21,28H,4H2,1-3H3,(H3,25,26)(H,29,31)/t21-/m1/s1
Standard InChI Key: LEMRRMFCXFRTIF-OAQYLSRUSA-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: 494.58 | Molecular Weight (Monoisotopic): 494.1736 | AlogP: 2.98 | #Rotatable Bonds: 8 |
| Polar Surface Area: 156.10 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.38 | CX Basic pKa: 12.50 | CX LogP: 2.64 | CX LogD: 2.64 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.22 | Np Likeness Score: -0.64 |
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):