ID: ALA3249537
Chembl Id: CHEMBL3249537
PubChem CID: 12545827
Max Phase: Preclinical
Molecular Formula: C13H8N4OS
Molecular Weight: 268.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [O-][n+]1ccccc1-c1nc2cc(N=C=S)ccc2[nH]1
Standard InChI: InChI=1S/C13H8N4OS/c18-17-6-2-1-3-12(17)13-15-10-5-4-9(14-8-19)7-11(10)16-13/h1-7H,(H,15,16)
Standard InChI Key: XYFZOEJREUPISA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 268.30 | Molecular Weight (Monoisotopic): 268.0419 | AlogP: 2.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.98 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.84 | CX Basic pKa: 2.70 | CX LogP: 2.27 | CX LogD: 2.25 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.34 | Np Likeness Score: -1.13 |
| 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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