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ID: ALA4758386
Max Phase: Preclinical
Molecular Formula: C17H11N3O6
Molecular Weight: 353.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])c3c([N+](=O)[O-])cccc23)c1
Standard InChI: InChI=1S/C17H11N3O6/c21-17(22)10-3-1-4-11(9-10)18-13-7-8-15(20(25)26)16-12(13)5-2-6-14(16)19(23)24/h1-9,18H,(H,21,22)
Standard InChI Key: DEBLYSMOATYNAJ-UHFFFAOYSA-N
Associated Targets(Human)
Aldo-keto reductase family 1 member C4 224 Activities
Aldo-keto reductase family 1 member C2 639 Activities
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Aldo-keto-reductase family 1 member C3 1414 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Aldo-keto reductase family 1 member C1 475 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: 353.29 | Molecular Weight (Monoisotopic): 353.0648 | AlogP: 4.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 135.61 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.75 | CX Basic pKa: | CX LogP: 3.94 | CX LogD: 1.34 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -0.95 |
References
| 1. Liu Y,He S,Chen Y,Liu Y,Feng F,Liu W,Guo Q,Zhao L,Sun H. (2020) Overview of AKR1C3: Inhibitor Achievements and Disease Insights., 63 (20.0): [PMID:32463235] [10.1021/acs.jmedchem.9b02138] |
Source
Source(1):