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ID: ALA1372388
Max Phase: Preclinical
Molecular Formula: C17H19N3O5
Molecular Weight: 345.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCOc1ccc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)cc1
Standard InChI: InChI=1S/C17H19N3O5/c1-4-11-25-13-8-5-12(6-9-13)7-10-14-15(20(23)24)16(21)19(3)17(22)18(14)2/h5-10H,4,11H2,1-3H3/b10-7+
Standard InChI Key: KMYZLWWITDUFAG-JXMROGBWSA-N
Associated Targets(Human)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
Streptococcus (3973 Activities)
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Streptococcus sp. 'group A' (3417 Activities)
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ska Streptokinase A (5805 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: 345.36 | Molecular Weight (Monoisotopic): 345.1325 | AlogP: 1.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.37 | 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: | CX LogP: 2.26 | CX LogD: 2.26 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: -0.73 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):