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ID: ALA1901079
Max Phase: Preclinical
Molecular Formula: C20H26N4O3S
Molecular Weight: 402.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)C1(N2CCCCC2)CCN(C(=O)CSc2nc3ccccc3o2)CC1
Standard InChI: InChI=1S/C20H26N4O3S/c21-18(26)20(24-10-4-1-5-11-24)8-12-23(13-9-20)17(25)14-28-19-22-15-6-2-3-7-16(15)27-19/h2-3,6-7H,1,4-5,8-14H2,(H2,21,26)
Standard InChI Key: QHBZIVACVBGVSL-UHFFFAOYSA-N
Associated Targets(Human)
Geminin 128009 Activities
Associated Targets(non-human)
dengue virus type 2 2400 Activities
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dengue virus type 4 242 Activities
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dengue virus type 3 207 Activities
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dengue virus type 1 258 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: 402.52 | Molecular Weight (Monoisotopic): 402.1726 | AlogP: 2.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.67 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.11 | CX LogP: 1.22 | CX LogD: 0.43 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.77 | Np Likeness Score: -1.49 |
References
| 1. PubChem BioAssay data set, |
| 2. Behnam MA, Nitsche C, Boldescu V, Klein CD.. (2016) The Medicinal Chemistry of Dengue Virus., 59 (12): [PMID:26771861] [10.1021/acs.jmedchem.5b01653] |
Source
Source(2):