| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3356603
Max Phase: Preclinical
Molecular Formula: C26H45N11O6S
Molecular Weight: 639.78
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
Standard InChI: InChI=1S/C26H45N11O6S/c1-14(2)12-18(22(42)35-16(6-4-8-32-25(27)28)20(40)24-31-10-11-44-24)37-21(41)17(7-5-9-33-26(29)30)36-23(43)19(13-38)34-15(3)39/h10-11,14,16-19,38H,4-9,12-13H2,1-3H3,(H,34,39)(H,35,42)(H,36,43)(H,37,41)(H4,27,28,32)(H4,29,30,33)/t16-,17-,18-,19-/m0/s1
Standard InChI Key: DVZQOTUGXDAQNJ-VJANTYMQSA-N
Associated Targets(Human)
Hepatocyte growth factor activator 149 Activities
Matriptase 677 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serine protease hepsin 242 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 639.78 | Molecular Weight (Monoisotopic): 639.3275 | AlogP: -2.15 | #Rotatable Bonds: 20 |
| Polar Surface Area: 290.39 | Molecular Species: BASE | HBA: 10 | HBD: 11 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.51 | CX Basic pKa: 11.76 | CX LogP: -3.94 | CX LogD: -8.01 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.03 | Np Likeness Score: 0.01 |
References
| 1. Han Z, Harris PK, Jones DE, Chugani R, Kim T, Agarwal M, Shen W, Wildman SA, Janetka JW.. (2014) Inhibitors of HGFA, Matriptase, and Hepsin Serine Proteases: A Nonkinase Strategy to Block Cell Signaling in Cancer., 5 (11): [PMID:25408834] [10.1021/ml500254r] |
Source
Source(1):