| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5193127
Max Phase: Preclinical
Molecular Formula: C21H30N4O5S
Molecular Weight: 450.56
Associated Items:
Representations
Canonical SMILES: CC(C)CC(C(=O)NC(c1noc(Sc2ccccc2)n1)C(C)(C)C)C(O)C(=O)NO
Standard InChI: InChI=1S/C21H30N4O5S/c1-12(2)11-14(15(26)19(28)24-29)18(27)22-16(21(3,4)5)17-23-20(30-25-17)31-13-9-7-6-8-10-13/h6-10,12,14-16,26,29H,11H2,1-5H3,(H,22,27)(H,24,28)
Standard InChI Key: YMJALRCNJXEVAZ-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase 12 1130 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: 450.56 | Molecular Weight (Monoisotopic): 450.1937 | AlogP: 2.95 | #Rotatable Bonds: 9 |
| Polar Surface Area: 137.58 | Molecular Species: NEUTRAL | HBA: 8 | 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: 3.97 | CX LogD: 3.94 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.34 | Np Likeness Score: -0.63 |
References
| 1. Baidya SK, Banerjee S, Adhikari N, Jha T.. (2022) Selective Inhibitors of Medium-Size S1' Pocket Matrix Metalloproteinases: A Stepping Stone of Future Drug Discovery., 65 (16.0): [PMID:35969157] [10.1021/acs.jmedchem.1c01855] |
Source
Source(1):