| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282102
Max Phase: Preclinical
Molecular Formula: C20H16ClN3O3S2
Molecular Weight: 445.95
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(=O)C(=C2SC(N)=C(C#N)C3(S2)C(=O)Nc2ccc(Cl)cc23)C(=O)C1
Standard InChI: InChI=1S/C20H16ClN3O3S2/c1-19(2)6-13(25)15(14(26)7-19)17-28-16(23)11(8-22)20(29-17)10-5-9(21)3-4-12(10)24-18(20)27/h3-5H,6-7,23H2,1-2H3,(H,24,27)
Standard InChI Key: MHGWXEKFXSVQPI-UHFFFAOYSA-N
Associated Targets(non-human)
Proteus mirabilis 3894 Activities
Staphylococcus epidermidis 22802 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 |
|---|
Properties
| Molecular Weight: 445.95 | Molecular Weight (Monoisotopic): 445.0322 | AlogP: 3.83 | #Rotatable Bonds: 0 |
| Polar Surface Area: 113.05 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.46 | CX Basic pKa: | CX LogP: 3.71 | CX LogD: 3.71 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -0.51 |
References
| 1. Brandão P, Marques C, Burke AJ, Pineiro M.. (2021) The application of isatin-based multicomponent-reactions in the quest for new bioactive and druglike molecules., 211 [PMID:33421712] [10.1016/j.ejmech.2020.113102] |
Source
Source(1):