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ID: ALA2172242
Max Phase: Preclinical
Molecular Formula: C14H12N2O2
Molecular Weight: 240.26
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 2-(3-Hydroxybenzylideneamino)Benzamide
Synonyms from Alternative Forms(1):
Canonical SMILES: NC(=O)c1ccccc1/N=C/c1cccc(O)c1
Standard InChI: InChI=1S/C14H12N2O2/c15-14(18)12-6-1-2-7-13(12)16-9-10-4-3-5-11(17)8-10/h1-9,17H,(H2,15,18)/b16-9+
Standard InChI Key: PESOSUFSXBILOI-CXUHLZMHSA-N
Associated Targets(Human)
Aldo-keto-reductase family 1 member C3 1414 Activities
Aldo-keto reductase family 1 member C2 639 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: 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: 240.26 | Molecular Weight (Monoisotopic): 240.0899 | AlogP: 2.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.68 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.22 | CX Basic pKa: 0.70 | CX LogP: 2.39 | CX LogD: 2.33 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.81 | Np Likeness Score: -0.67 |
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):