| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4172810
Max Phase: Preclinical
Molecular Formula: C20H13BrCl2N2O
Molecular Weight: 448.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1nc(-c2ccc(Br)cc2)cc(-c2ccc(Cl)cc2Cl)c1C#N
Standard InChI: InChI=1S/C20H13BrCl2N2O/c1-2-26-20-17(11-24)16(15-8-7-14(22)9-18(15)23)10-19(25-20)12-3-5-13(21)6-4-12/h3-10H,2H2,1H3
Standard InChI Key: VCSRGXSOYUHXKZ-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: 448.15 | Molecular Weight (Monoisotopic): 445.9588 | AlogP: 6.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 45.91 | 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: | CX LogP: 7.06 | CX LogD: 7.06 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.44 | Np Likeness Score: -1.63 |
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):