| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA333586
Max Phase: Preclinical
Molecular Formula: C18H27N3O8S
Molecular Weight: 445.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOCCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
Standard InChI: InChI=1S/C18H27N3O8S/c1-3-28-11-4-12-29-18(23)20-9-10-21(16(13-20)17(22)19-24)30(25,26)15-7-5-14(27-2)6-8-15/h5-8,16,24H,3-4,9-13H2,1-2H3,(H,19,22)
Standard InChI Key: QYFKTMNLZHLRIH-UHFFFAOYSA-N
Associated Targets(Human)
MMP3 Tchem Matrix metalloproteinase 3 (3433 Activities)
MMP1 Tchem Matrix metalloproteinase-1 (7046 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MMP7 Tchem Matrix metalloproteinase 7 (1073 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MMP9 Tchem Matrix metalloproteinase 9 (6779 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MMP13 Tchem Matrix metalloproteinase 13 (4133 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: Small molecule | 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: 445.49 | Molecular Weight (Monoisotopic): 445.1519 | AlogP: 0.44 | #Rotatable Bonds: 9 |
| Polar Surface Area: 134.71 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.70 | CX Basic pKa: | CX LogP: -0.19 | CX LogD: -0.21 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.32 | Np Likeness Score: -1.33 |
References
| 1. Cheng M, De B, Pikul S, Almstead NG, Natchus MG, Anastasio MV, McPhail SJ, Snider CE, Taiwo YO, Chen L, Dunaway CM, Gu F, Dowty ME, Mieling GE, Janusz MJ, Wang-Weigand S.. (2000) Design and synthesis of piperazine-based matrix metalloproteinase inhibitors., 43 (3): [PMID:10669564] [10.1021/jm990366q] |
| 2. Ambrose Amin E, Welsh WJ.. (2001) Three-dimensional quantitative structure-activity relationship (3D-QSAR) models for a novel class of piperazine-based stromelysin-1 (MMP-3) inhibitors: applying a "divide and conquer" strategy., 44 (23): [PMID:11689071] [10.1021/jm010236t] |
| 3. 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):