| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281861
Max Phase: Preclinical
Molecular Formula: C18H12BrF3N2O
Molecular Weight: 409.21
Associated Items:
Representations
Canonical SMILES: Cc1nc2ccc(Br)cc2c(=O)n1/C=C/c1ccccc1C(F)(F)F
Standard InChI: InChI=1S/C18H12BrF3N2O/c1-11-23-16-7-6-13(19)10-14(16)17(25)24(11)9-8-12-4-2-3-5-15(12)18(20,21)22/h2-10H,1H3/b9-8+
Standard InChI Key: HMXVKWKZFUSBGK-CMDGGOBGSA-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: 409.21 | Molecular Weight (Monoisotopic): 408.0085 | AlogP: 5.11 | #Rotatable Bonds: 2 |
| Polar Surface Area: 34.89 | 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: 4.65 | CX LogP: 4.75 | CX LogD: 4.75 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: -1.02 |
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):