| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4781505
Max Phase: Preclinical
Molecular Formula: C22H16F3N5O2
Molecular Weight: 439.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(CNc2ccc3ncnc(Nc4ccc(C(F)(F)F)cc4)c3c2)cc1
Standard InChI: InChI=1S/C22H16F3N5O2/c23-22(24,25)15-3-5-16(6-4-15)29-21-19-11-17(7-10-20(19)27-13-28-21)26-12-14-1-8-18(9-2-14)30(31)32/h1-11,13,26H,12H2,(H,27,28,29)
Standard InChI Key: DHXQZBMGRVAPQO-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: 439.40 | Molecular Weight (Monoisotopic): 439.1256 | AlogP: 5.91 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.98 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.53 | CX LogP: 5.47 | CX LogD: 5.47 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.29 | Np Likeness Score: -1.58 |
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):