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ID: ALA2172245
Max Phase: Preclinical
Molecular Formula: C15H14N2O2
Molecular Weight: 254.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C(=O)Nc2ccccc2C(N)=O)c1
Standard InChI: InChI=1S/C15H14N2O2/c1-10-5-4-6-11(9-10)15(19)17-13-8-3-2-7-12(13)14(16)18/h2-9H,1H3,(H2,16,18)(H,17,19)
Standard InChI Key: OTULFMIRDUHCSD-UHFFFAOYSA-N
Associated Targets(Human)
Aldo-keto-reductase family 1 member C3 1414 Activities
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: 254.29 | Molecular Weight (Monoisotopic): 254.1055 | AlogP: 2.35 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.19 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.99 | CX Basic pKa: | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -1.60 |
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):