| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4762362
Max Phase: Preclinical
Molecular Formula: C23H17ClFN5O
Molecular Weight: 433.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NCc1cccc(C#N)c1
Standard InChI: InChI=1S/C23H17ClFN5O/c1-31-22-10-20-17(9-21(22)27-12-15-4-2-3-14(7-15)11-26)23(29-13-28-20)30-16-5-6-19(25)18(24)8-16/h2-10,13,27H,12H2,1H3,(H,28,29,30)
Standard InChI Key: KNBAYUMRNUVEOX-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: 433.87 | Molecular Weight (Monoisotopic): 433.1106 | AlogP: 5.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.00 | CX LogP: 5.10 | CX LogD: 5.10 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -2.01 |
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):