| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200257
Max Phase: Preclinical
Molecular Formula: C29H36ClN5O7S
Molecular Weight: 634.16
Associated Items:
Representations
Canonical SMILES: CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(N)=O
Standard InChI: InChI=1S/C29H36ClN5O7S/c1-16(2)23(25(31)36)32-28(39)22-6-5-15-35(22)29(40)24(17(3)4)33-26(37)18-7-9-19(10-8-18)27(38)34-43(41,42)21-13-11-20(30)12-14-21/h7-14,16-17,22-24H,5-6,15H2,1-4H3,(H2,31,36)(H,32,39)(H,33,37)(H,34,38)/t22-,23?,24-/m0/s1
Standard InChI Key: OIDVQJPRFNQTHN-OTKIHZFJSA-N
Associated Targets(Human)
Leukocyte elastase 8173 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 634.16 | Molecular Weight (Monoisotopic): 633.2024 | AlogP: 1.83 | #Rotatable Bonds: 11 |
| Polar Surface Area: 184.84 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.28 | CX Basic pKa: | CX LogP: 2.31 | CX LogD: 1.37 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.29 | Np Likeness Score: -0.90 |
References
| 1. Zhang Y, Pike A.. (2021) Pyridones in drug discovery: Recent advances., 38 [PMID:33609656] [10.1016/j.bmcl.2021.127849] |
Source
Source(1):