ID: ALA3249528
Chembl Id: CHEMBL3249528
PubChem CID: 90673810
Max Phase: Preclinical
Molecular Formula: C15H9N5S2
Molecular Weight: 323.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1c(-c2ccccn2)nc2cc(N=C=S)c(N=C=S)cc21
Standard InChI: InChI=1S/C15H9N5S2/c1-20-14-7-12(18-9-22)11(17-8-21)6-13(14)19-15(20)10-4-2-3-5-16-10/h2-7H,1H3
Standard InChI Key: RHWRALKSFWZDIU-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: 323.41 | Molecular Weight (Monoisotopic): 323.0299 | AlogP: 4.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.43 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.65 | CX LogP: 4.72 | CX LogD: 4.72 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.54 | 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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