| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280150
Max Phase: Preclinical
Molecular Formula: C32H34N2O6
Molecular Weight: 542.63
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCCCCCCOc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1
Standard InChI: InChI=1S/C32H34N2O6/c35-29(20-23-13-16-26(17-14-23)40-19-9-4-2-1-3-8-12-30(36)37)33-25-15-18-27-28(21-25)32(39)34(31(27)38)22-24-10-6-5-7-11-24/h5-7,10-11,13-18,21H,1-4,8-9,12,19-20,22H2,(H,33,35)(H,36,37)
Standard InChI Key: NSTKDZZBDIWEKD-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase 7 1073 Activities
Matrix metalloproteinase 10 359 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 542.63 | Molecular Weight (Monoisotopic): 542.2417 | AlogP: 5.86 | #Rotatable Bonds: 15 |
| Polar Surface Area: 113.01 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.83 | CX Basic pKa: | CX LogP: 5.78 | CX LogD: 3.26 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.18 | Np Likeness Score: -0.93 |
References
| 1. Yue L, Shi Y, Su X, Ouyang L, Wang G, Ye T.. (2021) Matrix metalloproteinases inhibitors in idiopathic pulmonary fibrosis: Medicinal chemistry perspectives., 224 [PMID:34315043] [10.1016/j.ejmech.2021.113714] |
Source
Source(1):