ID: ALA3249535
Chembl Id: CHEMBL3249535
PubChem CID: 90673812
Max Phase: Preclinical
Molecular Formula: C15H9N5OS2
Molecular Weight: 339.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OCn1c(-c2ccccn2)nc2cc(N=C=S)c(N=C=S)cc21
Standard InChI: InChI=1S/C15H9N5OS2/c21-9-20-14-6-12(18-8-23)11(17-7-22)5-13(14)19-15(20)10-3-1-2-4-16-10/h1-6,21H,9H2
Standard InChI Key: VJVCKBBDVNCWQD-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: 339.41 | Molecular Weight (Monoisotopic): 339.0249 | AlogP: 3.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.66 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.96 | CX Basic pKa: 1.65 | CX LogP: 4.14 | CX LogD: 4.14 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -0.99 |
| 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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