| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2089154
Max Phase: Preclinical
Molecular Formula: C27H42N12O5S
Molecular Weight: 646.78
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
Standard InChI: InChI=1S/C27H42N12O5S/c1-14(36-24(44)18(10-11-20(29)40)38-23(43)15(28)6-4-12-34-26(30)31)22(42)37-17(8-5-13-35-27(32)33)21(41)25-39-16-7-2-3-9-19(16)45-25/h2-3,7,9,14-15,17-18H,4-6,8,10-13,28H2,1H3,(H2,29,40)(H,36,44)(H,37,42)(H,38,43)(H4,30,31,34)(H4,32,33,35)/t14-,15-,17+,18-/m0/s1
Standard InChI Key: JRNGHBUUFQDBPT-ONIAQPFYSA-N
Associated Targets(Human)
Matriptase 677 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 646.78 | Molecular Weight (Monoisotopic): 646.3122 | AlogP: -1.93 | #Rotatable Bonds: 19 |
| Polar Surface Area: 310.17 | Molecular Species: BASE | HBA: 10 | HBD: 11 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 15 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.92 | CX Basic pKa: 11.55 | CX LogP: -3.55 | CX LogD: -8.24 |
| Aromatic Rings: 2 | Heavy Atoms: 45 | QED Weighted: 0.03 | Np Likeness Score: -0.31 |
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):