| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4177328
Max Phase: Preclinical
Molecular Formula: C20H12Cl2N2O2
Molecular Weight: 383.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nc2c(c(-c3ccc(Cl)cc3Cl)c1C#N)-c1ccccc1OC2
Standard InChI: InChI=1S/C20H12Cl2N2O2/c1-25-20-14(9-23)18(12-7-6-11(21)8-15(12)22)19-13-4-2-3-5-17(13)26-10-16(19)24-20/h2-8H,10H2,1H3
Standard InChI Key: JODMROZLZLIFMZ-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: 383.23 | Molecular Weight (Monoisotopic): 382.0276 | AlogP: 5.50 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.14 | 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: | CX LogP: 5.23 | CX LogD: 5.23 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -0.87 |
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):