ID: ALA3249531
Chembl Id: CHEMBL3249531
PubChem CID: 12545817
Max Phase: Preclinical
Molecular Formula: C14H10N4OS
Molecular Weight: 282.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccnc(-c2nc3cc(N=C=S)ccc3[nH]2)c1
Standard InChI: InChI=1S/C14H10N4OS/c1-19-10-4-5-15-13(7-10)14-17-11-3-2-9(16-8-20)6-12(11)18-14/h2-7H,1H3,(H,17,18)
Standard InChI Key: JMVBEFIBGYCHRQ-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: 282.33 | Molecular Weight (Monoisotopic): 282.0575 | AlogP: 3.37 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.19 | CX Basic pKa: 2.65 | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.59 | Np Likeness Score: -1.12 |
| 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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