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ID: ALA4454780
Max Phase: Preclinical
Molecular Formula: C26H24F2N2O2
Molecular Weight: 434.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1ccc(Oc2ccc(-c3[nH]c4cccc(F)c4c(=O)c3C)cc2F)cc1
Standard InChI: InChI=1S/C26H24F2N2O2/c1-4-30(5-2)18-10-12-19(13-11-18)32-23-14-9-17(15-21(23)28)25-16(3)26(31)24-20(27)7-6-8-22(24)29-25/h6-15H,4-5H2,1-3H3,(H,29,31)
Standard InChI Key: LKIAZDKZPNFTIJ-UHFFFAOYSA-N
Associated Targets(Human)
Caco-2 (12174 Activities)
MLC1 Tbio Membrane protein MLC1 (1 Activities)
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UTRN Tchem Utrophin (89 Activities)
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DHODH Tclin Dihydroorotate dehydrogenase (2737 Activities)
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SIAE Tbio Sialate O-acetylesterase (1 Activities)
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DOCK1 Tbio Dedicator of cytokinesis protein 1 (1 Activities)
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Huh7.5.1 (171 Activities)
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RD (1212 Activities)
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HEK-293T (167025 Activities)
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IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 Activities)
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PRPS1 Tbio Ribose-phosphate pyrophosphokinase I (25 Activities)
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HSP90AA1 Tchem Heat shock protein HSP90 (3606 Activities)
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Associated Targets(non-human)
Hepatitis C virus (23859 Activities)
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Dengue virus (413 Activities)
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Zika virus (1028 Activities)
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Chikungunya virus (1339 Activities)
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Enterovirus A71 (1246 Activities)
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Human immunodeficiency virus (3636 Activities)
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Respiratory syncytial virus (3434 Activities)
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Middle East respiratory syndrome-related coronavirus (220 Activities)
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Severe fever with thrombocytopenia syndrome virus (2 Activities)
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Influenza A virus (11224 Activities)
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Vero (26788 Activities)
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MDCK (10148 Activities)
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dengue virus type 2 (2400 Activities)
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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 |
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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: 434.49 | Molecular Weight (Monoisotopic): 434.1806 | AlogP: 6.42 | #Rotatable Bonds: 6 |
| Polar Surface Area: 45.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.73 | CX LogP: 6.25 | CX LogD: 6.24 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -0.84 |
References
| 1. Yang Y, Cao L, Gao H, Wu Y, Wang Y, Fang F, Lan T, Lou Z, Rao Y.. (2019) Discovery, Optimization, and Target Identification of Novel Potent Broad-Spectrum Antiviral Inhibitors., 62 (8): [PMID:30938999] [10.1021/acs.jmedchem.9b00091] |
| 2. Saul S,Pu SY,Zuercher WJ,Einav S,Asquith CRM. (2020) Potent antiviral activity of novel multi-substituted 4-anilinoquin(az)olines., 30 (16): [PMID:32631507] [10.1016/j.bmcl.2020.127284] |
| 3. Saul S, Huang PT, Einav S, Asquith CRM.. (2021) Identification and evaluation of 4-anilinoquin(az)olines as potent inhibitors of both dengue virus (DENV) and Venezuelan equine encephalitis virus (VEEV)., 52 [PMID:34624490] [10.1016/j.bmcl.2021.128407] |
| 4. Su J, Zhai Q, Wei D.. (2022) Recent advancement in small molecules as HCV inhibitors., 60 [PMID:35278819] [10.1016/j.bmc.2022.116699] |
Source
Source(1):