ID: ALA3249536
Chembl Id: CHEMBL3249536
PubChem CID: 90673813
Max Phase: Preclinical
Molecular Formula: C16H12IN5S2
Molecular Weight: 338.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1c(-c2cccc[n+]2C)nc2cc(N=C=S)c(N=C=S)cc21.[I-]
Standard InChI: InChI=1S/C16H12N5S2.HI/c1-20-6-4-3-5-14(20)16-19-13-7-11(17-9-22)12(18-10-23)8-15(13)21(16)2;/h3-8H,1-2H3;1H/q+1;/p-1
Standard InChI Key: ZSRPIZYHBYOOHQ-UHFFFAOYSA-M
| 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: 338.44 | Molecular Weight (Monoisotopic): 338.0529 | AlogP: 3.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.47 | CX LogP: 0.31 | CX LogD: 0.31 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.42 | Np Likeness Score: -0.55 |
| 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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