| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3356604
Max Phase: Preclinical
Molecular Formula: C27H47N9O6S
Molecular Weight: 625.80
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@H](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)[C@@H](C)O
Standard InChI: InChI=1S/C27H47N9O6S/c1-15(2)14-20(24(41)34-18(9-7-11-32-27(29)30)22(39)26-31-12-13-43-26)36-23(40)19(8-5-6-10-28)35-25(42)21(16(3)37)33-17(4)38/h12-13,15-16,18-21,37H,5-11,14,28H2,1-4H3,(H,33,38)(H,34,41)(H,35,42)(H,36,40)(H4,29,30,32)/t16-,18+,19+,20+,21+/m1/s1
Standard InChI Key: VFNBZASFQVJNJZ-GVVDHYSOSA-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 |
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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: 625.80 | Molecular Weight (Monoisotopic): 625.3370 | AlogP: -0.90 | #Rotatable Bonds: 20 |
| Polar Surface Area: 254.51 | Molecular Species: BASE | HBA: 10 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.58 | CX Basic pKa: 11.42 | CX LogP: -2.78 | CX LogD: -7.01 |
| Aromatic Rings: 1 | Heavy Atoms: 43 | QED Weighted: 0.04 | Np Likeness Score: 0.14 |
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):