| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3249522
Max Phase: Preclinical
Molecular Formula: C20H16N4O3S2
Molecular Weight: 252.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)O)cc1.S=C=Nc1ccc2[nH]c(-c3ccccn3)nc2c1
Standard InChI: InChI=1S/C13H8N4S.C7H8O3S/c18-8-15-9-4-5-10-12(7-9)17-13(16-10)11-3-1-2-6-14-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-7H,(H,16,17);2-5H,1H3,(H,8,9,10)
Standard InChI Key: LSKMPYZSZXUYEX-UHFFFAOYSA-N
Associated Targets(non-human)
Heligmosomoides polygyrus 261 Activities
Rodentolepis nana 555 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 252.30 | Molecular Weight (Monoisotopic): 252.0470 | AlogP: 3.36 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.26 | CX Basic pKa: 1.88 | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.56 | Np Likeness Score: -1.63 |
References
| 1. Haugwitz RD, Maurer BV, Jacobs GA, Narayanan VL, Cruthers L, Szanto J.. (1979) Antiparasitic agents. 3. Synthesis and anthelmintic activities of novel 2-pyridinyl-5-isothiocyanatobenzimidazoles., 22 (9): [PMID:490558] [10.1021/jm00195a021] |
Source
Source(1):