| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4172135
Max Phase: Preclinical
Molecular Formula: C23H18Cl3N3
Molecular Weight: 442.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(-c2ccc(Cl)cc2Cl)cc(-c2ccc(Cl)cc2)nc1N1CCCCC1
Standard InChI: InChI=1S/C23H18Cl3N3/c24-16-6-4-15(5-7-16)22-13-19(18-9-8-17(25)12-21(18)26)20(14-27)23(28-22)29-10-2-1-3-11-29/h4-9,12-13H,1-3,10-11H2
Standard InChI Key: ONTKOJCDNURACW-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: 442.78 | Molecular Weight (Monoisotopic): 441.0566 | AlogP: 7.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 39.92 | 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: 2.29 | CX LogP: 7.66 | CX LogD: 7.66 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: -1.46 |
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):