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ID: ALA2172247
Max Phase: Preclinical
Molecular Formula: C14H11N3O2
Molecular Weight: 253.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc(Nc2nc3ccccc3[nH]2)c1
Standard InChI: InChI=1S/C14H11N3O2/c18-13(19)9-4-3-5-10(8-9)15-14-16-11-6-1-2-7-12(11)17-14/h1-8H,(H,18,19)(H2,15,16,17)
Standard InChI Key: CKJQADZFMZAUTL-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: 253.26 | Molecular Weight (Monoisotopic): 253.0851 | AlogP: 3.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.01 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.74 | CX Basic pKa: 7.38 | CX LogP: 1.42 | CX LogD: 1.12 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: -1.13 |
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):