| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4168785
Max Phase: Preclinical
Molecular Formula: C23H19Cl3N4
Molecular Weight: 457.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2nc(-c3ccc(Cl)cc3)cc(-c3ccc(Cl)cc3Cl)c2C#N)CC1
Standard InChI: InChI=1S/C23H19Cl3N4/c1-29-8-10-30(11-9-29)23-20(14-27)19(18-7-6-17(25)12-21(18)26)13-22(28-23)15-2-4-16(24)5-3-15/h2-7,12-13H,8-11H2,1H3
Standard InChI Key: VUQILBZTSAJCGB-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: 457.79 | Molecular Weight (Monoisotopic): 456.0675 | AlogP: 6.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.37 | CX LogP: 6.65 | CX LogD: 6.37 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -1.50 |
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):