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ID: ALA5170401
Max Phase: Preclinical
Molecular Formula: C24H22N4O4
Molecular Weight: 430.46
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(-c3cccc(OC)c3)c2)cc1
Standard InChI: InChI=1S/C24H22N4O4/c1-31-20-11-9-16(10-12-20)15-28-22(24(30)26-27-28)23(29)25-19-7-3-5-17(13-19)18-6-4-8-21(14-18)32-2/h3-14,30H,15H2,1-2H3,(H,25,29)
Standard InChI Key: DNBZNNPGBFGFNI-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: 430.46 | Molecular Weight (Monoisotopic): 430.1641 | AlogP: 3.97 | #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: 4.38 | CX LogD: 2.87 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: -1.41 |
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):