| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219625
Max Phase: Preclinical
Molecular Formula: C24H24FN3O5S3
Molecular Weight: 549.67
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(SCc2ccc(-c3ccc(S(=O)(=O)N4CCS(=O)(=O)CC4)cc3)cc2F)nc2c1CCC2
Standard InChI: InChI=1S/C24H24FN3O5S3/c25-21-14-17(4-5-18(21)15-34-24-26-22-3-1-2-20(22)23(29)27-24)16-6-8-19(9-7-16)36(32,33)28-10-12-35(30,31)13-11-28/h4-9,14H,1-3,10-13,15H2,(H,26,27,29)
Standard InChI Key: RWAFRZKMVICBLS-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase 13 4133 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: 549.67 | Molecular Weight (Monoisotopic): 549.0862 | AlogP: 2.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 117.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.81 | CX Basic pKa: 0.07 | CX LogP: 2.65 | CX LogD: 2.52 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.37 | Np Likeness Score: -2.06 |
References
| 1. Fuerst R, Choi JY, Knapinska AM, Cameron MD, Ruiz C, Delmas A, Sundrud MS, Fields GB, Roush WR.. (2022) Development of a putative Zn2+-chelating but highly selective MMP-13 inhibitor., 76 [PMID:36202189] [10.1016/j.bmcl.2022.129014] |
Source
Source(1):