| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219938
Max Phase: Preclinical
Molecular Formula: C23H23FN4O3S2
Molecular Weight: 486.59
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(SCc2ccc(-c3ccc(S(=O)(=O)NC4CNC4)cc3)cc2F)nc2c1CCC2
Standard InChI: InChI=1S/C23H23FN4O3S2/c24-20-10-15(14-6-8-18(9-7-14)33(30,31)28-17-11-25-12-17)4-5-16(20)13-32-23-26-21-3-1-2-19(21)22(29)27-23/h4-10,17,25,28H,1-3,11-13H2,(H,26,27,29)
Standard InChI Key: AHALRFKYZMKVQQ-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: 486.59 | Molecular Weight (Monoisotopic): 486.1196 | AlogP: 2.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 103.95 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.72 | CX Basic pKa: 8.56 | CX LogP: 2.46 | CX LogD: 2.18 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.35 | Np Likeness Score: -1.78 |
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):