| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4741552
Max Phase: Preclinical
Molecular Formula: C22H18ClFN4O
Molecular Weight: 408.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(CNc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)c1
Standard InChI: InChI=1S/C22H18ClFN4O/c1-29-17-4-2-3-14(9-17)12-25-15-6-8-21-18(10-15)22(27-13-26-21)28-16-5-7-20(24)19(23)11-16/h2-11,13,25H,12H2,1H3,(H,26,27,28)
Standard InChI Key: KWNRZRQSUGUTQS-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 |
|---|
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: 408.86 | Molecular Weight (Monoisotopic): 408.1153 | AlogP: 5.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.53 | CX LogP: 5.25 | CX LogD: 5.25 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.42 | Np Likeness Score: -1.75 |
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):