| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4798318
Max Phase: Preclinical
Molecular Formula: C22H26ClFN4
Molecular Weight: 400.93
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCN(CCCC)c1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
Standard InChI: InChI=1S/C22H26ClFN4/c1-3-5-11-28(12-6-4-2)17-8-10-21-18(14-17)22(26-15-25-21)27-16-7-9-20(24)19(23)13-16/h7-10,13-15H,3-6,11-12H2,1-2H3,(H,25,26,27)
Standard InChI Key: IIOCKKJXQRGYIF-UHFFFAOYSA-N
Associated Targets(non-human)
Middle East respiratory syndrome-related coronavirus 220 Activities
Vero 26788 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 400.93 | Molecular Weight (Monoisotopic): 400.1830 | AlogP: 6.57 | #Rotatable Bonds: 9 |
| Polar Surface Area: 41.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.19 | CX LogP: 6.96 | CX LogD: 6.96 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.44 | Np Likeness Score: -1.73 |
References
| 1. Lee JY,Shin YS,Lee J,Kwon S,Jin YH,Jang MS,Kim S,Song JH,Kim HR,Park CM. (2020) Identification of 4-anilino-6-aminoquinazoline derivatives as potential MERS-CoV inhibitors., 30 (20.0): [PMID:32781216] [10.1016/j.bmcl.2020.127472] |
Source
Source(1):