ID: ALA3249538
Chembl Id: CHEMBL3249538
PubChem CID: 90673815
Max Phase: Preclinical
Molecular Formula: C14H9N3S
Molecular Weight: 251.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: S=C=Nc1ccc2[nH]c(-c3ccccc3)nc2c1
Standard InChI: InChI=1S/C14H9N3S/c18-9-15-11-6-7-12-13(8-11)17-14(16-12)10-4-2-1-3-5-10/h1-8H,(H,16,17)
Standard InChI Key: YDIWAPSOZHECMV-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: 251.31 | Molecular Weight (Monoisotopic): 251.0517 | AlogP: 3.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.04 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.27 | CX Basic pKa: 4.72 | CX LogP: 4.31 | CX LogD: 4.31 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.55 | Np Likeness Score: -1.32 |
| 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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