| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4100180
Max Phase: Preclinical
Molecular Formula: C24H34N4O8
Molecular Weight: 506.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C=O)Cc1ccccc1
Standard InChI: InChI=1S/C24H34N4O8/c1-2-3-9-18(23(35)26-16(14-29)12-15-7-5-4-6-8-15)28-24(36)19(10-11-20(30)31)27-22(34)17(25)13-21(32)33/h4-8,14,16-19H,2-3,9-13,25H2,1H3,(H,26,35)(H,27,34)(H,28,36)(H,30,31)(H,32,33)/t16-,17-,18?,19-/m0/s1
Standard InChI Key: WVGXVDCSNQQEEL-WPOPZESYSA-N
Associated Targets(Human)
Cathepsin G 2304 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 506.56 | Molecular Weight (Monoisotopic): 506.2377 | AlogP: -0.26 | #Rotatable Bonds: 17 |
| Polar Surface Area: 204.99 | Molecular Species: ACID | HBA: 7 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.43 | CX Basic pKa: 8.23 | CX LogP: -2.89 | CX LogD: -5.79 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.15 | Np Likeness Score: 0.53 |
References
| 1. Swedberg JE, Li CY, de Veer SJ, Wang CK, Craik DJ.. (2017) Design of Potent and Selective Cathepsin G Inhibitors Based on the Sunflower Trypsin Inhibitor-1 Scaffold., 60 (2): [PMID:28045523] [10.1021/acs.jmedchem.6b01509] |
Source
Source(1):