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ID: ALA2333919
Max Phase: Preclinical
Molecular Formula: C15H21N3O3S
Molecular Weight: 323.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCCCN1S(=O)(=O)c1ccc(N2CCCC2=O)cn1
Standard InChI: InChI=1S/C15H21N3O3S/c1-12-5-2-3-10-18(12)22(20,21)14-8-7-13(11-16-14)17-9-4-6-15(17)19/h7-8,11-12H,2-6,9-10H2,1H3
Standard InChI Key: MBZMRRSVLXIJLT-UHFFFAOYSA-N
Associated Targets(Human)
Aldo-keto reductase family 1 member C1 475 Activities
Aldo-keto reductase family 1 member C4 224 Activities
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Aldo-keto-reductase family 1 member C3 1414 Activities
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Aldo-keto reductase family 1 member C2 639 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: 323.42 | Molecular Weight (Monoisotopic): 323.1304 | AlogP: 1.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.00 | CX LogD: 1.00 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -1.62 |
References
| 1. Heinrich DM, Flanagan JU, Jamieson SM, Silva S, Rigoreau LJ, Trivier E, Raynham T, Turnbull AP, Denny WA.. (2013) Synthesis and structure-activity relationships for 1-(4-(piperidin-1-ylsulfonyl)phenyl)pyrrolidin-2-ones as novel non-carboxylate inhibitors of the aldo-keto reductase enzyme AKR1C3., 62 [PMID:23454516] [10.1016/j.ejmech.2013.01.047] |
Source
Source(1):