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ID: ALA4437757
Max Phase: Preclinical
Molecular Formula: C14H15N5O2
Molecular Weight: 285.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C(N)Nc1ccc(NC(=O)Oc2ccc(N)cc2)cc1
Standard InChI: InChI=1S/C14H15N5O2/c15-9-1-7-12(8-2-9)21-14(20)19-11-5-3-10(4-6-11)18-13(16)17/h1-8H,15H2,(H,19,20)(H4,16,17,18)
Standard InChI Key: NSDVUXAFEOVNGB-UHFFFAOYSA-N
Associated Targets(Human)
Trypsin 2137 Activities
Thrombin 11687 Activities
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Associated Targets(non-human)
Dengue virus type 2 NS3 protein 2214 Activities
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Genome polyprotein 620 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: 285.31 | Molecular Weight (Monoisotopic): 285.1226 | AlogP: 2.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 126.25 | Molecular Species: BASE | HBA: 4 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.31 | CX Basic pKa: 8.67 | CX LogP: 1.63 | CX LogD: 0.37 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.34 | Np Likeness Score: -0.54 |
References
| 1. Sundermann TR, Benzin CV, Dražić T, Klein CD.. (2019) Synthesis and structure-activity relationships of small-molecular di-basic esters, amides and carbamates as flaviviral protease inhibitors., 176 [PMID:31103899] [10.1016/j.ejmech.2019.05.025] |
Source
Source(1):