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ID: ALA2172253
Max Phase: Preclinical
Molecular Formula: C14H14N2O2
Molecular Weight: 242.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(CNCc2ccccn2)cc1
Standard InChI: InChI=1S/C14H14N2O2/c17-14(18)12-6-4-11(5-7-12)9-15-10-13-3-1-2-8-16-13/h1-8,15H,9-10H2,(H,17,18)
Standard InChI Key: DWADGKIOACDCEK-UHFFFAOYSA-N
Associated Targets(Human)
Aldo-keto-reductase family 1 member C3 1414 Activities
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: 242.28 | Molecular Weight (Monoisotopic): 242.1055 | AlogP: 2.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.22 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.82 | CX Basic pKa: 7.72 | CX LogP: -0.68 | CX LogD: -0.82 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.84 | Np Likeness Score: -1.43 |
References
| 1. Brožič P, Turk S, Adeniji AO, Konc J, Janežič D, Penning TM, Lanišnik Rižner T, Gobec S.. (2012) Selective inhibitors of aldo-keto reductases AKR1C1 and AKR1C3 discovered by virtual screening of a fragment library., 55 (17): [PMID:22881866] [10.1021/jm300841n] |
Source
Source(1):