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ID: ALA2172259
Max Phase: Preclinical
Molecular Formula: C13H11N5O2
Molecular Weight: 269.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1cc(=O)[nH]cn1)c1cc2ccccn2n1
Standard InChI: InChI=1S/C13H11N5O2/c19-12-5-9(15-8-16-12)7-14-13(20)11-6-10-3-1-2-4-18(10)17-11/h1-6,8H,7H2,(H,14,20)(H,15,16,19)
Standard InChI Key: BDROXCCZTCECJM-UHFFFAOYSA-N
Associated Targets(Human)
Aldo-keto reductase family 1 member C2 639 Activities
Aldo-keto reductase family 1 member C1 475 Activities
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Aldo-keto-reductase family 1 member C3 1414 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
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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: 269.26 | Molecular Weight (Monoisotopic): 269.0913 | AlogP: 0.35 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.42 | CX Basic pKa: 1.08 | CX LogP: 0.08 | CX LogD: 0.04 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.72 | Np Likeness Score: -2.05 |
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):