| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285908
Max Phase: Preclinical
Molecular Formula: C23H37N3O4
Molecular Weight: 419.57
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCC[C@@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)c1ccccc1
Standard InChI: InChI=1S/C23H37N3O4/c1-3-4-5-6-7-8-9-11-16-19(17-20(27)26-30)22(28)25-21(23(29)24-2)18-14-12-10-13-15-18/h10,12-15,19,21,30H,3-9,11,16-17H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/t19-,21-/m0/s1
Standard InChI Key: XAGGTRYSDSBYRX-FPOVZHCZSA-N
Associated Targets(Human)
Matrix metalloproteinase 9 6779 Activities
Matrix metalloproteinase-2 6627 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: 419.57 | Molecular Weight (Monoisotopic): 419.2784 | AlogP: 3.63 | #Rotatable Bonds: 15 |
| Polar Surface Area: 107.53 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.90 | CX Basic pKa: | CX LogP: 3.58 | CX LogD: 3.57 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.20 | Np Likeness Score: -0.01 |
References
| 1. Mondal S, Adhikari N, Banerjee S, Amin SA, Jha T.. (2020) Matrix metalloproteinase-9 (MMP-9) and its inhibitors in cancer: A minireview., 194 [PMID:32224379] [10.1016/j.ejmech.2020.112260] |
Source
Source(1):