| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5265971
Max Phase: Preclinical
Molecular Formula: C21H26N6O2
Molecular Weight: 394.48
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(CCNC(=O)CC(=O)NCCc2ccc(C(=N)N)cc2)cc1
Standard InChI: InChI=1S/C21H26N6O2/c22-20(23)16-5-1-14(2-6-16)9-11-26-18(28)13-19(29)27-12-10-15-3-7-17(8-4-15)21(24)25/h1-8H,9-13H2,(H3,22,23)(H3,24,25)(H,26,28)(H,27,29)
Standard InChI Key: UMWOKGIVZJWFOR-UHFFFAOYSA-N
Associated Targets(Human)
Matriptase 677 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 394.48 | Molecular Weight (Monoisotopic): 394.2117 | AlogP: 0.66 | #Rotatable Bonds: 10 |
| Polar Surface Area: 157.94 | Molecular Species: BASE | HBA: 4 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.23 | CX Basic pKa: 11.79 | CX LogP: 0.14 | CX LogD: -4.44 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.20 | Np Likeness Score: -0.26 |
References
| 1. Hammerschmidt SJ, Maus H, Weldert AC, Gütschow M, Kersten C.. (2023) Improving binding entropy by higher ligand symmetry? - A case study with human matriptase., 14 (5): [PMID:37252099] [10.1039/d3md00125c] |
Source
Source(1):