| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5276566
Max Phase: Preclinical
Molecular Formula: C21H21FN4OS
Molecular Weight: 396.49
Associated Items:
Representations
Canonical SMILES: O=C(CN1CCN(c2ccccc2)CC1)Nc1nc(-c2ccc(F)cc2)cs1
Standard InChI: InChI=1S/C21H21FN4OS/c22-17-8-6-16(7-9-17)19-15-28-21(23-19)24-20(27)14-25-10-12-26(13-11-25)18-4-2-1-3-5-18/h1-9,15H,10-14H2,(H,23,24,27)
Standard InChI Key: QSMMJDCSIJNNSR-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase-2 6627 Activities
Matrix metalloproteinase 8 1942 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 396.49 | Molecular Weight (Monoisotopic): 396.1420 | AlogP: 3.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 48.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.81 | CX Basic pKa: 5.73 | CX LogP: 4.36 | CX LogD: 4.21 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -2.55 |
References
| 1. Chen T, Zhu G, Meng X, Zhang X.. (2020) Recent developments of small molecules with anti-inflammatory activities for the treatment of acute lung injury., 207 [PMID:32916382] [10.1016/j.ejmech.2020.112660] |
Source
Source(1):