| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4796835
Max Phase: Preclinical
Molecular Formula: C31H35FN4O9S
Molecular Weight: 658.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](Cc1ccc(OS(=O)(=O)F)cc1)C(=O)NO
Standard InChI: InChI=1S/C31H35FN4O9S/c1-21(37)33-28(20-44-19-24-10-6-3-7-11-24)30(39)34-26(17-14-22-8-4-2-5-9-22)29(38)35-27(31(40)36-41)18-23-12-15-25(16-13-23)45-46(32,42)43/h2-13,15-16,26-28,41H,14,17-20H2,1H3,(H,33,37)(H,34,39)(H,35,38)(H,36,40)/t26-,27-,28+/m1/s1
Standard InChI Key: USMZGNADLMNYIH-FCEKVYKBSA-N
Associated Targets(Human)
Matrix metalloproteinase 12 1130 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 658.71 | Molecular Weight (Monoisotopic): 658.2109 | AlogP: 1.65 | #Rotatable Bonds: 17 |
| Polar Surface Area: 189.23 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.72 | CX Basic pKa: | CX LogP: 2.13 | CX LogD: 2.11 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.08 | Np Likeness Score: -0.09 |
References
| 1. Baggio C,Velazquez JV,Fragai M,Nordgren TM,Pellecchia M. (2020) Therapeutic Targeting of MMP-12 for the Treatment of Chronic Obstructive Pulmonary Disease., 63 (21): [PMID:33107733] [10.1021/acs.jmedchem.0c01285] |
Source
Source(1):