| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3356602
Max Phase: Preclinical
Molecular Formula: C27H46N10O6S
Molecular Weight: 638.80
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
Standard InChI: InChI=1S/C27H46N10O6S/c1-15(2)13-19(24(42)35-17(8-6-10-33-27(30)31)22(40)26-32-11-12-44-26)37-23(41)18(7-4-5-9-28)36-25(43)20(14-21(29)39)34-16(3)38/h11-12,15,17-20H,4-10,13-14,28H2,1-3H3,(H2,29,39)(H,34,38)(H,35,42)(H,36,43)(H,37,41)(H4,30,31,33)/t17-,18-,19-,20-/m0/s1
Standard InChI Key: ZRJSFZXXCBTZHR-MUGJNUQGSA-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 |
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Serine protease hepsin 242 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 638.80 | Molecular Weight (Monoisotopic): 638.3323 | AlogP: -1.40 | #Rotatable Bonds: 21 |
| Polar Surface Area: 277.37 | Molecular Species: BASE | HBA: 10 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.64 | CX Basic pKa: 11.90 | CX LogP: -3.42 | CX LogD: -7.83 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.03 | Np Likeness Score: 0.08 |
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):