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ID: ALA5172658
Max Phase: Preclinical
Molecular Formula: C23H20N4O4
Molecular Weight: 416.44
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(Oc3ccccc3)c2)cc1
Standard InChI: InChI=1S/C23H20N4O4/c1-30-18-12-10-16(11-13-18)15-27-21(23(29)25-26-27)22(28)24-17-6-5-9-20(14-17)31-19-7-3-2-4-8-19/h2-14,29H,15H2,1H3,(H,24,28)
Standard InChI Key: DBKQEJXLNOLMCY-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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CWR22R 2180 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 416.44 | Molecular Weight (Monoisotopic): 416.1485 | AlogP: 4.09 | #Rotatable Bonds: 7 |
| Polar Surface Area: 98.50 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.35 | CX Basic pKa: | CX LogP: 4.39 | CX LogD: 2.88 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -1.48 |
References
| 1. Pippione AC, Kilic-Kurt Z, Kovachka S, Sainas S, Rolando B, Denasio E, Pors K, Adinolfi S, Zonari D, Bagnati R, Lolli ML, Spyrakis F, Oliaro-Bosso S, Boschi D.. (2022) New aldo-keto reductase 1C3 (AKR1C3) inhibitors based on the hydroxytriazole scaffold., 237 [PMID:35447434] [10.1016/j.ejmech.2022.114366] |
Source
Source(1):