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ID: ALA5183881
Max Phase: Preclinical
Molecular Formula: C24H20N6O3
Molecular Weight: 440.46
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cn2nnc(O)c2C(=O)Nc2ccc3c(c2)ncn3-c2ccccc2)cc1
Standard InChI: InChI=1S/C24H20N6O3/c1-33-19-10-7-16(8-11-19)14-30-22(24(32)27-28-30)23(31)26-17-9-12-21-20(13-17)25-15-29(21)18-5-3-2-4-6-18/h2-13,15,32H,14H2,1H3,(H,26,31)
Standard InChI Key: OKQBCSHKMAYKNR-UHFFFAOYSA-N
Associated Targets(Human)
Aldo-keto-reductase family 1 member C3 1414 Activities
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: 440.46 | Molecular Weight (Monoisotopic): 440.1597 | AlogP: 3.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 107.09 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.65 | CX Basic pKa: 2.57 | CX LogP: 4.06 | CX LogD: 2.55 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: -1.81 |
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):