| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA545416
Max Phase: Preclinical
Molecular Formula: C19H17ClF2N4O2S
Molecular Weight: 402.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(NC(=O)c1c(F)cccc1F)Nc1cccc(C2CN3CCSC3=N2)c1
Standard InChI: InChI=1S/C19H16F2N4O2S.ClH/c20-13-5-2-6-14(21)16(13)17(26)24-18(27)22-12-4-1-3-11(9-12)15-10-25-7-8-28-19(25)23-15;/h1-6,9,15H,7-8,10H2,(H2,22,24,26,27);1H
Standard InChI Key: HKZSFEJUHUMUJO-UHFFFAOYSA-N
Associated Targets(non-human)
Ovis aries 854 Activities
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: 402.43 | Molecular Weight (Monoisotopic): 402.0962 | AlogP: 3.39 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.06 | CX Basic pKa: 6.97 | CX LogP: 3.39 | CX LogD: 3.24 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.83 | Np Likeness Score: -1.40 |
References
| 1. Weikert RJ, Bingham S, Emanuel MA, Fraser-Smith EB, Loughhead DG, Nelson PH, Poulton AL.. (1991) Synthesis and anthelmintic activity of 3'-benzoylurea derivatives of 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole., 34 (5): [PMID:2033588] [10.1021/jm00109a015] |
Source
Source(1):