| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281845
Max Phase: Preclinical
Molecular Formula: C21H13Cl2N3O
Molecular Weight: 394.26
Associated Items:
Representations
Canonical SMILES: O=c1c2ccccc2nc(-c2ccncc2)n1/C=C/c1cccc(Cl)c1Cl
Standard InChI: InChI=1S/C21H13Cl2N3O/c22-17-6-3-4-14(19(17)23)10-13-26-20(15-8-11-24-12-9-15)25-18-7-2-1-5-16(18)21(26)27/h1-13H/b13-10+
Standard InChI Key: HBGGMOPWIVNBMV-JLHYYAGUSA-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: 394.26 | Molecular Weight (Monoisotopic): 393.0436 | AlogP: 5.39 | #Rotatable Bonds: 3 |
| Polar Surface Area: 47.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.63 | CX LogP: 4.95 | CX LogD: 4.95 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: -0.91 |
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):