| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4779639
Max Phase: Preclinical
Molecular Formula: C22H15ClFN5O
Molecular Weight: 419.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(CNc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O)c1
Standard InChI: InChI=1S/C22H15ClFN5O/c23-17-7-15(4-5-18(17)24)29-22-16-8-20(21(30)9-19(16)27-12-28-22)26-11-14-3-1-2-13(6-14)10-25/h1-9,12,26,30H,11H2,(H,27,28,29)
Standard InChI Key: JHQIHFQBUOQEJN-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 |
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Properties
| Molecular Weight: 419.85 | Molecular Weight (Monoisotopic): 419.0949 | AlogP: 5.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.73 | CX Basic pKa: 5.06 | CX LogP: 4.96 | CX LogD: 4.78 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.38 | Np Likeness Score: -1.84 |
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):