| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4165281
Max Phase: Preclinical
Molecular Formula: C22H16Cl2N2O3
Molecular Weight: 427.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)-c1c(nc(OC)c(C#N)c1-c1ccc(Cl)cc1Cl)C2
Standard InChI: InChI=1S/C22H16Cl2N2O3/c1-27-18-7-11-6-17-21(14(11)9-19(18)28-2)20(15(10-25)22(26-17)29-3)13-5-4-12(23)8-16(13)24/h4-5,7-9H,6H2,1-3H3
Standard InChI Key: NNXVTJCWSYPGKR-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: 427.29 | Molecular Weight (Monoisotopic): 426.0538 | AlogP: 5.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.37 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.93 | CX Basic pKa: 0.08 | CX LogP: 5.23 | CX LogD: 5.23 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: -0.54 |
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):