| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268707
Max Phase: Preclinical
Molecular Formula: C28H25FN2O6
Molecular Weight: 504.51
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCCOc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)N(Cc2ccc(F)cc2)C3=O)cc1
Standard InChI: InChI=1S/C28H25FN2O6/c29-20-8-4-19(5-9-20)17-31-27(35)23-13-10-21(16-24(23)28(31)36)30-25(32)15-18-6-11-22(12-7-18)37-14-2-1-3-26(33)34/h4-13,16H,1-3,14-15,17H2,(H,30,32)(H,33,34)
Standard InChI Key: SLTWTEGWMSGEOH-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase 13 4133 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: 504.51 | Molecular Weight (Monoisotopic): 504.1697 | AlogP: 4.44 | #Rotatable Bonds: 11 |
| Polar Surface Area: 113.01 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.30 | CX Basic pKa: | CX LogP: 4.15 | CX LogD: 1.19 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.29 | Np Likeness Score: -1.23 |
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):