| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271490
Max Phase: Preclinical
Molecular Formula: C25H20N4O5S
Molecular Weight: 488.53
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(Oc2ccc(S(=O)(=O)N3CCc4c([nH]c5ccccc45)C3C(=O)NO)cc2)cc1
Standard InChI: InChI=1S/C25H20N4O5S/c26-15-16-5-7-17(8-6-16)34-18-9-11-19(12-10-18)35(32,33)29-14-13-21-20-3-1-2-4-22(20)27-23(21)24(29)25(30)28-31/h1-12,24,27,31H,13-14H2,(H,28,30)
Standard InChI Key: RYFGKGWSERUYJZ-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: 488.53 | Molecular Weight (Monoisotopic): 488.1154 | AlogP: 3.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 135.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.66 | CX Basic pKa: | CX LogP: 3.05 | CX LogD: 3.02 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: -0.90 |
References
| 1. Sanyal S, Amin SA, Banerjee P, Gayen S, Jha T.. (2022) A review of MMP-2 structures and binding mode analysis of its inhibitors to strategize structure-based drug design., 74 [PMID:36244233] [10.1016/j.bmc.2022.117044] |
Source
Source(1):