| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA473165
Max Phase: Preclinical
Molecular Formula: C19H25FN2O2S
Molecular Weight: 364.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCSC1=NC(c2ccc(F)cc2)C(C(=O)OCC)=C(C)N1
Standard InChI: InChI=1S/C19H25FN2O2S/c1-4-6-7-12-25-19-21-13(3)16(18(23)24-5-2)17(22-19)14-8-10-15(20)11-9-14/h8-11,17H,4-7,12H2,1-3H3,(H,21,22)
Standard InChI Key: CXDSTOGDGKZFFF-UHFFFAOYSA-N
Associated Targets(non-human)
Brugia malayi (1377 Activities)
Mastomys coucha (34 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: Small molecule | 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: 364.49 | Molecular Weight (Monoisotopic): 364.1621 | AlogP: 4.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 50.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.27 | CX LogP: 4.88 | CX LogD: 4.88 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: -0.98 |
References
| 1. Singh BK, Mishra M, Saxena N, Yadav GP, Maulik PR, Sahoo MK, Gaur RL, Murthy PK, Tripathi RP.. (2008) Synthesis of 2-sulfanyl-6-methyl-1,4-dihydropyrimidines as a new class of antifilarial agents., 43 (12): [PMID:18339456] [10.1016/j.ejmech.2008.01.038] |
Source
Source(1):