| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286579
Max Phase: Preclinical
Molecular Formula: C27H21Cl2N3O3S2
Molecular Weight: 570.52
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(=O)C(=C2SC(N)=C(C#N)C3(S2)C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc23)C(=O)C1
Standard InChI: InChI=1S/C27H21Cl2N3O3S2/c1-26(2)10-20(33)22(21(34)11-26)24-36-23(31)17(12-30)27(37-24)16-5-3-4-6-19(16)32(25(27)35)13-14-7-8-15(28)9-18(14)29/h3-9H,10-11,13,31H2,1-2H3
Standard InChI Key: SYNSMDRJEDWETG-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 |
|---|
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: 570.52 | Molecular Weight (Monoisotopic): 569.0401 | AlogP: 6.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 104.26 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.90 | CX LogD: 5.90 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.34 | Np Likeness Score: -0.89 |
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):