| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4788689
Max Phase: Preclinical
Molecular Formula: C34H36N4O5
Molecular Weight: 580.69
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NO
Standard InChI: InChI=1S/C34H36N4O5/c1-23(39)35-30(22-26-16-18-27-14-8-9-15-28(27)20-26)33(41)36-29(19-17-24-10-4-2-5-11-24)32(40)37-31(34(42)38-43)21-25-12-6-3-7-13-25/h2-16,18,20,29-31,43H,17,19,21-22H2,1H3,(H,35,39)(H,36,41)(H,37,40)(H,38,42)/t29-,30+,31-/m1/s1
Standard InChI Key: JAKLESMJTPJPHG-MJSOWUPRSA-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: 580.69 | Molecular Weight (Monoisotopic): 580.2686 | AlogP: 3.24 | #Rotatable Bonds: 13 |
| Polar Surface Area: 136.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.72 | CX Basic pKa: | CX LogP: 3.76 | CX LogD: 3.74 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.12 | Np Likeness Score: 0.03 |
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):