ID: ALA3249527
Chembl Id: CHEMBL3249527
PubChem CID: 90673809
Max Phase: Preclinical
Molecular Formula: C17H10N6S2
Molecular Weight: 362.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#CCCn1c(-c2ccccn2)nc2cc(N=C=S)c(N=C=S)cc21
Standard InChI: InChI=1S/C17H10N6S2/c18-5-3-7-23-16-9-14(21-11-25)13(20-10-24)8-15(16)22-17(23)12-4-1-2-6-19-12/h1-2,4,6,8-9H,3,7H2
Standard InChI Key: GDVZXYHMZUJCHT-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: 362.44 | Molecular Weight (Monoisotopic): 362.0408 | AlogP: 4.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.22 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.81 | CX LogP: 4.49 | CX LogD: 4.49 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.49 | Np Likeness Score: -1.36 |
| 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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