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ID: ALA339410
Max Phase: Preclinical
Molecular Formula: C18H21N3O5
Molecular Weight: 359.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(CCCCCOc2ccc(C3=NCCO3)cc2[N+](=O)[O-])on1
Standard InChI: InChI=1S/C18H21N3O5/c1-13-11-15(26-20-13)5-3-2-4-9-24-17-7-6-14(12-16(17)21(22)23)18-19-8-10-25-18/h6-7,11-12H,2-5,8-10H2,1H3
Standard InChI Key: QNTDQKXRGFBZTN-UHFFFAOYSA-N
Associated Targets(non-human)
rhinovirus A2 409 Activities
Human rhinovirus sp. 1587 Activities
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Human rhinovirus 1A 153 Activities
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rhinovirus A1B 360 Activities
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rhinovirus B6 16 Activities
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rhinovirus B14 1052 Activities
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rhinovirus A15 23 Activities
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rhinovirus A21 119 Activities
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rhinovirus A22 16 Activities
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rhinovirus A25 21 Activities
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rhinovirus A30 16 Activities
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rhinovirus A41 25 Activities
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rhinovirus A50 16 Activities
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rhinovirus A67 16 Activities
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rhinovirus B86 25 Activities
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rhinovirus A89 34 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: 359.38 | Molecular Weight (Monoisotopic): 359.1481 | AlogP: 3.46 | #Rotatable Bonds: 9 |
| Polar Surface Area: 99.99 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.12 | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.39 | Np Likeness Score: -1.17 |
References
| 1. Diana GD, Oglesby RC, Akullian V, Carabateas PM, Cutcliffe D, Mallamo JP, Otto MJ, McKinlay MA, Maliski EG, Michalec SJ.. (1987) Structure-activity studies of 5-[[4-(4,5-dihydro-2-oxazolyl) phenoxy]alkyl]-3-methylisoxazoles: inhibitors of picornavirus uncoating., 30 (2): [PMID:3027340] [10.1021/jm00385a021] |
Source
Source(1):