| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282514
Max Phase: Preclinical
Molecular Formula: C30H35N9O3
Molecular Weight: 569.67
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(CCNC(=O)C(C(=O)NCCc2ccc(C(=N)N)cc2)C(=O)NCc2ccc(C(=N)N)cc2)cc1
Standard InChI: InChI=1S/C30H35N9O3/c31-25(32)21-7-1-18(2-8-21)13-15-37-28(40)24(30(42)39-17-20-5-11-23(12-6-20)27(35)36)29(41)38-16-14-19-3-9-22(10-4-19)26(33)34/h1-12,24H,13-17H2,(H3,31,32)(H3,33,34)(H3,35,36)(H,37,40)(H,38,41)(H,39,42)
Standard InChI Key: MGUFOKPCSWNPHO-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: 569.67 | Molecular Weight (Monoisotopic): 569.2863 | AlogP: 0.49 | #Rotatable Bonds: 14 |
| Polar Surface Area: 236.91 | Molecular Species: BASE | HBA: 6 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.34 | CX Basic pKa: 11.98 | CX LogP: -1.02 | CX LogD: -7.04 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.08 | Np Likeness Score: -0.28 |
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):