| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4160853
Max Phase: Preclinical
Molecular Formula: C22H16Cl3N3O
Molecular Weight: 444.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(-c2ccc(Cl)cc2Cl)cc(-c2ccc(Cl)cc2)nc1N1CCOCC1
Standard InChI: InChI=1S/C22H16Cl3N3O/c23-15-3-1-14(2-4-15)21-12-18(17-6-5-16(24)11-20(17)25)19(13-26)22(27-21)28-7-9-29-10-8-28/h1-6,11-12H,7-10H2
Standard InChI Key: WJRZZBQUOUIBJN-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: 444.75 | Molecular Weight (Monoisotopic): 443.0359 | AlogP: 6.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.15 | 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: 2.25 | CX LogP: 6.59 | CX LogD: 6.59 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.62 |
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):