| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4169110
Max Phase: Preclinical
Molecular Formula: C22H16Cl2N2O
Molecular Weight: 395.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nc2c(c(-c3ccc(Cl)cc3Cl)c1C#N)-c1ccccc1CCC2
Standard InChI: InChI=1S/C22H16Cl2N2O/c1-27-22-17(12-25)20(16-10-9-14(23)11-18(16)24)21-15-7-3-2-5-13(15)6-4-8-19(21)26-22/h2-3,5,7,9-11H,4,6,8H2,1H3
Standard InChI Key: DBUTYJCXPVHWCY-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: 395.29 | Molecular Weight (Monoisotopic): 394.0640 | AlogP: 6.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.91 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.43 | CX LogD: 6.43 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -1.01 |
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):