| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273266
Max Phase: Preclinical
Molecular Formula: C19H17BrN2O3
Molecular Weight: 401.26
Associated Items:
Representations
Canonical SMILES: COc1cccc(/C=C/n2c(C)nc3ccc(Br)cc3c2=O)c1OC
Standard InChI: InChI=1S/C19H17BrN2O3/c1-12-21-16-8-7-14(20)11-15(16)19(23)22(12)10-9-13-5-4-6-17(24-2)18(13)25-3/h4-11H,1-3H3/b10-9+
Standard InChI Key: NIYVHKGLPLFQBP-MDZDMXLPSA-N
Associated Targets(non-human)
Tobacco mosaic virus 2972 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 401.26 | Molecular Weight (Monoisotopic): 400.0423 | AlogP: 4.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.65 | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -0.55 |
References
| 1. Alagarsamy V, Chitra K, Saravanan G, Solomon VR, Sulthana MT, Narendhar B.. (2018) An overview of quinazolines: Pharmacological significance and recent developments., 151 [PMID:29656203] [10.1016/j.ejmech.2018.03.076] |
Source
Source(1):