| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280125
Max Phase: Preclinical
Molecular Formula: C20H17ClN2O4S
Molecular Weight: 416.89
Associated Items:
Representations
Canonical SMILES: CN1C(=O)CCC2=C1Cc1cc(C(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)ccc12
Standard InChI: InChI=1S/C20H17ClN2O4S/c1-23-17-9-13-8-11(2-4-14(13)15(17)5-7-19(23)24)20(25)12-3-6-16(21)18(10-12)28(22,26)27/h2-4,6,8,10H,5,7,9H2,1H3,(H2,22,26,27)
Standard InChI Key: BZUPEVCFNNILLD-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase-2 6627 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: 416.89 | Molecular Weight (Monoisotopic): 416.0598 | AlogP: 2.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 97.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.89 | CX Basic pKa: | CX LogP: 2.04 | CX LogD: 2.03 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.78 | Np Likeness Score: -0.89 |
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):