| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4784569
Max Phase: Preclinical
Molecular Formula: C22H17ClFN5O
Molecular Weight: 421.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)c1cccc(CNc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)c1
Standard InChI: InChI=1S/C22H17ClFN5O/c23-18-10-16(4-6-19(18)24)29-22-17-9-15(5-7-20(17)27-12-28-22)26-11-13-2-1-3-14(8-13)21(25)30/h1-10,12,26H,11H2,(H2,25,30)(H,27,28,29)
Standard InChI Key: HHGQNGPZZPVNAM-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: 421.86 | Molecular Weight (Monoisotopic): 421.1106 | AlogP: 4.88 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.93 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.53 | CX LogP: 4.25 | CX LogD: 4.25 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.41 | Np Likeness Score: -1.85 |
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):