| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4171071
Max Phase: Preclinical
Molecular Formula: C24H21Cl3N4
Molecular Weight: 471.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CCN(c2nc(-c3ccc(Cl)cc3)cc(-c3ccc(Cl)cc3Cl)c2C#N)CC1
Standard InChI: InChI=1S/C24H21Cl3N4/c1-2-30-9-11-31(12-10-30)24-21(15-28)20(19-8-7-18(26)13-22(19)27)14-23(29-24)16-3-5-17(25)6-4-16/h3-8,13-14H,2,9-12H2,1H3
Standard InChI Key: JFOMOFJAZDHYGL-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: 471.82 | Molecular Weight (Monoisotopic): 470.0832 | AlogP: 6.39 | #Rotatable Bonds: 4 |
| 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: 7.63 | CX LogP: 7.01 | CX LogD: 6.58 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -1.64 |
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):