| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4098176
Max Phase: Preclinical
Molecular Formula: C24H36N4O7
Molecular Weight: 492.57
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)O)C(=O)N[C@H](C=O)Cc1ccccc1
Standard InChI: InChI=1S/C24H36N4O7/c1-3-4-10-18(22(33)26-17(14-29)13-16-8-6-5-7-9-16)27-23(34)19(11-12-20(31)32)28-24(35)21(25)15(2)30/h5-9,14-15,17-19,21,30H,3-4,10-13,25H2,1-2H3,(H,26,33)(H,27,34)(H,28,35)(H,31,32)/t15-,17+,18?,19+,21+/m1/s1
Standard InChI Key: LWLMZTXJGDQKFX-DVJBORBESA-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: 492.57 | Molecular Weight (Monoisotopic): 492.2584 | AlogP: -0.35 | #Rotatable Bonds: 16 |
| Polar Surface Area: 187.92 | Molecular Species: ACID | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.16 | CX Basic pKa: 7.62 | CX LogP: -2.52 | CX LogD: -2.70 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.17 | 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):