| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4785037
Max Phase: Preclinical
Molecular Formula: C23H19F3N4O
Molecular Weight: 424.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(CNc2ccc3ncnc(Nc4ccc(C(F)(F)F)cc4)c3c2)c1
Standard InChI: InChI=1S/C23H19F3N4O/c1-31-19-4-2-3-15(11-19)13-27-18-9-10-21-20(12-18)22(29-14-28-21)30-17-7-5-16(6-8-17)23(24,25)26/h2-12,14,27H,13H2,1H3,(H,28,29,30)
Standard InChI Key: UJTDFSMOFRAXNA-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: 424.43 | Molecular Weight (Monoisotopic): 424.1511 | AlogP: 6.01 | #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: 5.38 | CX LogD: 5.38 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -1.40 |
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):