| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3356608
Max Phase: Preclinical
Molecular Formula: C23H45N9O6
Molecular Weight: 543.67
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
Standard InChI: InChI=1S/C23H45N9O6/c1-13(2)12-17(21(36)31-16(22(37)38)7-5-11-29-23(27)28)32-20(35)15(8-9-18(26)33)30-19(34)14(25)6-3-4-10-24/h13-17H,3-12,24-25H2,1-2H3,(H2,26,33)(H,30,34)(H,31,36)(H,32,35)(H,37,38)(H4,27,28,29)/t14-,15-,16-,17-/m0/s1
Standard InChI Key: UHTJZVKXCAEABY-QAETUUGQSA-N
Associated Targets(Human)
Hepatocyte growth factor activator 149 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: 543.67 | Molecular Weight (Monoisotopic): 543.3493 | AlogP: -2.44 | #Rotatable Bonds: 20 |
| Polar Surface Area: 281.63 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 14 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.07 | CX Basic pKa: 11.84 | CX LogP: -4.90 | CX LogD: -8.19 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.04 | Np Likeness Score: 0.45 |
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):