ID: ALA3249534
Chembl Id: CHEMBL3249534
PubChem CID: 90673811
Max Phase: Preclinical
Molecular Formula: C17H10N6S3
Molecular Weight: 394.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: S=C=Nc1cc2nc(-c3ccccn3)n(C3=NCCS3)c2cc1N=C=S
Standard InChI: InChI=1S/C17H10N6S3/c24-9-20-12-7-14-15(8-13(12)21-10-25)23(17-19-5-6-26-17)16(22-14)11-3-1-2-4-18-11/h1-4,7-8H,5-6H2
Standard InChI Key: BNGBEVAQJKBHRK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 394.51 | Molecular Weight (Monoisotopic): 394.0129 | AlogP: 4.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.79 | Molecular Species: NEUTRAL | HBA: 9 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.89 | CX LogP: 5.15 | CX LogD: 5.15 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: -1.07 |
| 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] |
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