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ID: ALA46646
Max Phase: Preclinical
Molecular Formula: C19H22BrN3O2
Molecular Weight: 404.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1N(CCCCCOc2ccc(Br)cc2)CCN1c1ccncc1
Standard InChI: InChI=1S/C19H22BrN3O2/c20-16-4-6-18(7-5-16)25-15-3-1-2-12-22-13-14-23(19(22)24)17-8-10-21-11-9-17/h4-11H,1-3,12-15H2
Standard InChI Key: FNMASAFFZKWPGI-UHFFFAOYSA-N
Associated Targets(non-human)
Enterovirus A71 1246 Activities
enterovirus D68 324 Activities
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Echovirus E9 43 Activities
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Coxsackievirus A24 13 Activities
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Coxsackievirus A9 8 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 404.31 | Molecular Weight (Monoisotopic): 403.0895 | AlogP: 4.34 | #Rotatable Bonds: 8 |
| Polar Surface Area: 45.67 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.48 | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -1.44 |
References
| 1. Shia KS, Li WT, Chang CM, Hsu MC, Chern JH, Leong MK, Tseng SN, Lee CC, Lee YC, Chen SJ, Peng KC, Tseng HY, Chang YL, Tai CL, Shih SR.. (2002) Design, synthesis, and structure-activity relationship of pyridyl imidazolidinones: a novel class of potent and selective human enterovirus 71 inhibitors., 45 (8): [PMID:11931618] [10.1021/jm010536a] |
| 2. Egorova A, Ekins S, Schmidtke M, Makarov V.. (2019) Back to the future: Advances in development of broad-spectrum capsid-binding inhibitors of enteroviruses., 178 [PMID:31226653] [10.1016/j.ejmech.2019.06.008] |
Source
Source(1):