| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4279955
Max Phase: Preclinical
Molecular Formula: C20H15BrN4O5S2
Molecular Weight: 535.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)Nc1nc2ccc(OCc3nnc(SCC(=O)c4ccc(Br)cc4)o3)cc2s1
Standard InChI: InChI=1S/C20H15BrN4O5S2/c1-28-19(27)23-18-22-14-7-6-13(8-16(14)32-18)29-9-17-24-25-20(30-17)31-10-15(26)11-2-4-12(21)5-3-11/h2-8H,9-10H2,1H3,(H,22,23,27)
Standard InChI Key: YTCZHGAIPZZMTD-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: 535.40 | Molecular Weight (Monoisotopic): 533.9667 | AlogP: 5.17 | #Rotatable Bonds: 8 |
| Polar Surface Area: 116.44 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.06 | CX Basic pKa: 1.35 | CX LogP: 4.28 | CX LogD: 4.28 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.24 | Np Likeness Score: -2.48 |
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):