| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4291456
Max Phase: Preclinical
Molecular Formula: C19H17N5O3S2
Molecular Weight: 427.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)Nc1nc2ccc(OCc3nnc(S)n3-c3ccc(C)cc3)cc2s1
Standard InChI: InChI=1S/C19H17N5O3S2/c1-11-3-5-12(6-4-11)24-16(22-23-18(24)28)10-27-13-7-8-14-15(9-13)29-17(20-14)21-19(25)26-2/h3-9H,10H2,1-2H3,(H,23,28)(H,20,21,25)
Standard InChI Key: SONHKBCBKVUMPM-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: 427.51 | Molecular Weight (Monoisotopic): 427.0773 | AlogP: 4.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.16 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.45 | CX Basic pKa: 1.42 | CX LogP: 4.39 | CX LogD: 4.12 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -2.55 |
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):