| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4754946
Max Phase: Preclinical
Molecular Formula: C24H15ClFN5O
Molecular Weight: 443.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(/C=C/C(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)c1
Standard InChI: InChI=1S/C24H15ClFN5O/c25-20-12-18(5-7-21(20)26)31-24-19-11-17(6-8-22(19)28-14-29-24)30-23(32)9-4-15-2-1-3-16(10-15)13-27/h1-12,14H,(H,30,32)(H,28,29,31)/b9-4+
Standard InChI Key: HATQZLPQMODKQM-RUDMXATFSA-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: 443.87 | Molecular Weight (Monoisotopic): 443.0949 | AlogP: 5.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.98 | CX LogP: 5.66 | CX LogD: 5.66 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.39 | Np Likeness Score: -1.83 |
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):