| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276764
Max Phase: Preclinical
Molecular Formula: C17H15ClN2O3S
Molecular Weight: 362.84
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1cc(C(=O)c2ccc(N3CC=CC3)cc2)ccc1Cl
Standard InChI: InChI=1S/C17H15ClN2O3S/c18-15-8-5-13(11-16(15)24(19,22)23)17(21)12-3-6-14(7-4-12)20-9-1-2-10-20/h1-8,11H,9-10H2,(H2,19,22,23)
Standard InChI Key: XLRCVJKITUYIQI-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: 362.84 | Molecular Weight (Monoisotopic): 362.0492 | AlogP: 2.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.89 | CX Basic pKa: 0.50 | CX LogP: 3.11 | CX LogD: 3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -1.38 |
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):