ID: ALA3249525
Chembl Id: CHEMBL3249525
PubChem CID: 90673808
Max Phase: Preclinical
Molecular Formula: C15H9N5S2
Molecular Weight: 323.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(N=C=S)cc2[nH]c(-c3ccccn3)nc2c1N=C=S
Standard InChI: InChI=1S/C15H9N5S2/c1-9-11(17-7-21)6-12-14(13(9)18-8-22)20-15(19-12)10-4-2-3-5-16-10/h2-6H,1H3,(H,19,20)
Standard InChI Key: OXHPWBQPHFVNGU-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: 4.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.83 | CX Basic pKa: 1.68 | CX LogP: 5.01 | CX LogD: 5.01 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: -0.93 |
| 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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