| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4173483
Max Phase: Preclinical
Molecular Formula: C18H11Cl2N3O
Molecular Weight: 356.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nc(-c2cccnc2)cc(-c2ccc(Cl)cc2Cl)c1C#N
Standard InChI: InChI=1S/C18H11Cl2N3O/c1-24-18-15(9-21)14(13-5-4-12(19)7-16(13)20)8-17(23-18)11-3-2-6-22-10-11/h2-8,10H,1H3
Standard InChI Key: XRFYPOPBTMMJEG-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: 356.21 | Molecular Weight (Monoisotopic): 355.0279 | AlogP: 5.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.27 | CX LogP: 4.72 | CX LogD: 4.72 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.66 | Np Likeness Score: -1.67 |
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):