| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220101
Max Phase: Preclinical
Molecular Formula: C21H28N4O4S
Molecular Weight: 432.55
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](Nc1c(N(C)O)c(=S)c1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
Standard InChI: InChI=1S/C21H28N4O4S/c1-5-12(2)15(24-16-17(25(4)29)19(30)18(16)26)21(28)23-14(20(27)22-3)11-13-9-7-6-8-10-13/h6-10,12,14-15,24,29H,5,11H2,1-4H3,(H,22,27)(H,23,28)/t12-,14-,15-/m0/s1
Standard InChI Key: VWOPOYQMVVOTAG-QEJZJMRPSA-N
Associated Targets(Human)
Matrix metalloproteinase-1 7046 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: 432.55 | Molecular Weight (Monoisotopic): 432.1831 | AlogP: 1.78 | #Rotatable Bonds: 10 |
| Polar Surface Area: 110.77 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.57 | CX Basic pKa: | CX LogP: 1.78 | CX LogD: 1.78 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.33 | Np Likeness Score: -0.30 |
References
| 1. Chasák J, Šlachtová V, Urban M, Brulíková L.. (2021) Squaric acid analogues in medicinal chemistry., 209 [PMID:33035923] [10.1016/j.ejmech.2020.112872] |
Source
Source(1):