| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285851
Max Phase: Preclinical
Molecular Formula: C20H34N4O5
Molecular Weight: 410.52
Associated Items:
Representations
Canonical SMILES: CC(C)c1noc([C@@H](NC(=O)[C@H](CC2CCCC2)[C@H](O)C(=O)NO)C(C)(C)C)n1
Standard InChI: InChI=1S/C20H34N4O5/c1-11(2)16-22-19(29-24-16)15(20(3,4)5)21-17(26)13(14(25)18(27)23-28)10-12-8-6-7-9-12/h11-15,25,28H,6-10H2,1-5H3,(H,21,26)(H,23,27)/t13-,14+,15-/m1/s1
Standard InChI Key: DKICMBONSFPSLX-QLFBSQMISA-N
Associated Targets(Human)
Matrix metalloproteinase 9 6779 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: 410.52 | Molecular Weight (Monoisotopic): 410.2529 | AlogP: 2.46 | #Rotatable Bonds: 8 |
| Polar Surface Area: 137.58 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.61 | CX Basic pKa: | CX LogP: 2.72 | CX LogD: 2.70 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: -0.50 |
References
| 1. Baidya SK, Amin SA, Jha T.. (2021) Outline of gelatinase inhibitors as anti-cancer agents: A patent mini-review for 2010-present., 213 [PMID:33279289] [10.1016/j.ejmech.2020.113044] |
Source
Source(1):