| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4080150
Max Phase: Preclinical
Molecular Formula: C26H40N4O6
Molecular Weight: 504.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@H](C=O)Cc1ccccc1
Standard InChI: InChI=1S/C26H40N4O6/c1-4-6-12-20(24(34)28-19(16-31)15-18-10-8-7-9-11-18)29-25(35)21(13-14-22(32)33)30-26(36)23(27)17(3)5-2/h7-11,16-17,19-21,23H,4-6,12-15,27H2,1-3H3,(H,28,34)(H,29,35)(H,30,36)(H,32,33)/t17-,19-,20?,21-,23-/m0/s1
Standard InChI Key: OKKHZZUYGYWEDI-JQYJAXMZSA-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: 504.63 | Molecular Weight (Monoisotopic): 504.2948 | AlogP: 1.31 | #Rotatable Bonds: 17 |
| Polar Surface Area: 167.69 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.22 | CX Basic pKa: 8.21 | CX LogP: -0.56 | CX LogD: -0.62 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.20 | Np Likeness Score: 0.50 |
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):