| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272256
Max Phase: Preclinical
Molecular Formula: C22H14Cl2N2O
Molecular Weight: 393.27
Associated Items:
Representations
Canonical SMILES: O=c1c2ccccc2nc(-c2ccccc2)n1/C=C/c1cccc(Cl)c1Cl
Standard InChI: InChI=1S/C22H14Cl2N2O/c23-18-11-6-9-15(20(18)24)13-14-26-21(16-7-2-1-3-8-16)25-19-12-5-4-10-17(19)22(26)27/h1-14H/b14-13+
Standard InChI Key: IPLAQHLCFUEZAK-BUHFOSPRSA-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: 393.27 | Molecular Weight (Monoisotopic): 392.0483 | AlogP: 6.00 | #Rotatable Bonds: 3 |
| 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: 3.73 | CX LogP: 6.17 | CX LogD: 6.17 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.43 | Np Likeness Score: -0.80 |
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):