| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269772
Max Phase: Preclinical
Molecular Formula: C17H12BrClN2O2
Molecular Weight: 391.65
Associated Items:
Representations
Canonical SMILES: Cc1nc2ccc(Br)cc2c(=O)n1/C=C/c1cc(O)cc(Cl)c1
Standard InChI: InChI=1S/C17H12BrClN2O2/c1-10-20-16-3-2-12(18)8-15(16)17(23)21(10)5-4-11-6-13(19)9-14(22)7-11/h2-9,22H,1H3/b5-4+
Standard InChI Key: NBZBXPFXCHRHPW-SNAWJCMRSA-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: 391.65 | Molecular Weight (Monoisotopic): 389.9771 | AlogP: 4.45 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.66 | CX Basic pKa: 4.67 | CX LogP: 4.17 | CX LogD: 4.15 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: -0.53 |
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):