| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220923
Max Phase: Preclinical
Molecular Formula: C23H22F2N4O3S2
Molecular Weight: 504.58
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(SCc2ccc(-c3ccc(S(=O)(=O)NC4CNC4)c(F)c3)cc2F)nc2c1CCC2
Standard InChI: InChI=1S/C23H22F2N4O3S2/c24-18-8-13(14-6-7-21(19(25)9-14)34(31,32)29-16-10-26-11-16)4-5-15(18)12-33-23-27-20-3-1-2-17(20)22(30)28-23/h4-9,16,26,29H,1-3,10-12H2,(H,27,28,30)
Standard InChI Key: KOFWAJINGCIKQM-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: 504.58 | Molecular Weight (Monoisotopic): 504.1101 | AlogP: 2.75 | #Rotatable Bonds: 7 |
| Polar Surface Area: 103.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.67 | CX Basic pKa: 8.36 | CX LogP: 2.55 | CX LogD: 2.32 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.34 | Np Likeness Score: -1.76 |
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):