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ID: ALA3103356
Max Phase: Preclinical
Molecular Formula: C15H20N4O4
Molecular Weight: 320.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N1CCOCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
Standard InChI: InChI=1S/C15H20N4O4/c20-15(18-9-11-23-12-10-18)17-7-5-16(6-8-17)13-1-3-14(4-2-13)19(21)22/h1-4H,5-12H2
Standard InChI Key: QBXDVYMXHRSGQQ-UHFFFAOYSA-N
Associated Targets(Human)
Aldo-keto reductase family 1 member C4 224 Activities
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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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: 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: 320.35 | Molecular Weight (Monoisotopic): 320.1485 | AlogP: 1.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 79.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.28 | CX LogP: 0.99 | CX LogD: 0.99 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -1.77 |
References
| 1. Flanagan JU, Atwell GJ, Heinrich DM, Brooke DG, Silva S, Rigoreau LJ, Trivier E, Turnbull AP, Raynham T, Jamieson SM, Denny WA.. (2014) Morpholylureas are a new class of potent and selective inhibitors of the type 5 17-β-hydroxysteroid dehydrogenase (AKR1C3)., 22 (3): [PMID:24411201] [10.1016/j.bmc.2013.12.050] |
Source
Source(1):