| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4165987
Max Phase: Preclinical
Molecular Formula: C17H10Cl2N2OS
Molecular Weight: 361.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nc(-c2cccs2)cc(-c2ccc(Cl)cc2Cl)c1C#N
Standard InChI: InChI=1S/C17H10Cl2N2OS/c1-22-17-13(9-20)12(11-5-4-10(18)7-14(11)19)8-15(21-17)16-3-2-6-23-16/h2-8H,1H3
Standard InChI Key: JQZJXOVAVHFIIV-UHFFFAOYSA-N
Associated Targets(non-human)
Trachea 112 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 361.25 | Molecular Weight (Monoisotopic): 359.9891 | AlogP: 5.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.71 | CX LogD: 5.71 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -2.07 |
References
| 1. Soliman EA, Panda SS, Aziz MN, Shalaby EM, Mishriky N, Asaad FM, Girgis AS.. (2017) Synthesis, molecular modeling studies and bronchodilation properties of nicotinonitrile containing-compounds., 138 [PMID:28753516] [10.1016/j.ejmech.2017.07.025] |
Source
Source(1):