| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4295116
Max Phase: Preclinical
Molecular Formula: C20H16N4O5S2
Molecular Weight: 456.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)Nc1nc2ccc(OCc3nnc(SCC(=O)c4ccccc4)o3)cc2s1
Standard InChI: InChI=1S/C20H16N4O5S2/c1-27-19(26)22-18-21-14-8-7-13(9-16(14)31-18)28-10-17-23-24-20(29-17)30-11-15(25)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,21,22,26)
Standard InChI Key: LJRCKGUHDGFEDT-UHFFFAOYSA-N
Associated Targets(non-human)
Paramphistomum 98 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: 456.51 | Molecular Weight (Monoisotopic): 456.0562 | AlogP: 4.41 | #Rotatable Bonds: 8 |
| Polar Surface Area: 116.44 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.06 | CX Basic pKa: 1.35 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.30 | Np Likeness Score: -2.46 |
References
| 1. Omar AMME, Aboulwafa OM, Issa DAE, El-Shoukrofy MSM, Amr ME, El-Ashmawy IM.. (2017) Design, facile synthesis and anthelmintic activity of new O-substituted 6-methoxybenzothiazole-2-carbamates. Part II., 8 (7): [PMID:30108855] [10.1039/C7MD00140A] |
Source
Source(1):