| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2089124
Max Phase: Preclinical
Molecular Formula: C16H22N6O2S
Molecular Weight: 362.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
Standard InChI: InChI=1S/C16H22N6O2S/c1-9(17)14(24)21-11(6-4-8-20-16(18)19)13(23)15-22-10-5-2-3-7-12(10)25-15/h2-3,5,7,9,11H,4,6,8,17H2,1H3,(H,21,24)(H4,18,19,20)/t9-,11-/m0/s1
Standard InChI Key: FQYDWPUFKSYEEG-ONGXEEELSA-N
Associated Targets(Human)
Matriptase 677 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: 362.46 | Molecular Weight (Monoisotopic): 362.1525 | AlogP: 0.57 | #Rotatable Bonds: 8 |
| Polar Surface Area: 146.98 | Molecular Species: BASE | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.34 | CX Basic pKa: 11.79 | CX LogP: -0.07 | CX LogD: -2.99 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.20 | Np Likeness Score: -0.72 |
References
| 1. Colombo E, Désilets A, Duchêne D, Chagnon F, Najmanovich R, Leduc R, Marsault E.. (2012) Design and synthesis of potent, selective inhibitors of matriptase., 3 (7): [PMID:24900505] [10.1021/ml3000534] |
Source
Source(1):