| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5289898
Max Phase: Preclinical
Molecular Formula: C27H27N3O3
Molecular Weight: 441.53
Associated Items:
Representations
Canonical SMILES: NCc1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(Oc3ccc(CN)cc3)c2)cc1
Standard InChI: InChI=1S/C27H27N3O3/c28-16-19-1-7-22(8-2-19)31-25-13-26(32-23-9-3-20(17-29)4-10-23)15-27(14-25)33-24-11-5-21(18-30)6-12-24/h1-15H,16-18,28-30H2
Standard InChI Key: VVUGURQNNBZXSZ-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: 441.53 | Molecular Weight (Monoisotopic): 441.2052 | AlogP: 5.44 | #Rotatable Bonds: 9 |
| Polar Surface Area: 105.75 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.74 | CX LogP: 3.85 | CX LogD: -1.67 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.32 | Np Likeness Score: -0.09 |
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):