| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4438142
Max Phase: Preclinical
Molecular Formula: C18H18ClN3O3S3
Molecular Weight: 456.01
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1sc2ncnc(SCC(=O)NS(=O)(=O)c3ccc(Cl)cc3)c2c1CC
Standard InChI: InChI=1S/C18H18ClN3O3S3/c1-3-13-14(4-2)27-18-16(13)17(20-10-21-18)26-9-15(23)22-28(24,25)12-7-5-11(19)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,22,23)
Standard InChI Key: UNWXNSOBIHCWML-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Rhodococcus fascians 54 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: Unknown | 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: 456.01 | Molecular Weight (Monoisotopic): 455.0199 | AlogP: 4.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 89.02 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.13 | CX Basic pKa: 1.41 | CX LogP: 5.00 | CX LogD: 4.18 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.43 | Np Likeness Score: -1.93 |
References
| 1. Ali EMH, Abdel-Maksoud MS, Oh CH.. (2019) Thieno[2,3-d]pyrimidine as a promising scaffold in medicinal chemistry: Recent advances., 27 (7): [PMID:30826188] [10.1016/j.bmc.2019.02.044] |
Source
Source(1):