| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5089417
Max Phase: Preclinical
Molecular Formula: C22H17F3N2O3
Molecular Weight: 414.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)Oc1cccc(C)c1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
Standard InChI: InChI=1S/C22H17F3N2O3/c1-11-6-7-13-16(10-11)30-15-5-3-4-12(2)18(15)19(13)27-21(29)14-8-9-17(22(23,24)25)26-20(14)28/h3-10,19H,1-2H3,(H,26,28)(H,27,29)
Standard InChI Key: SKWYTVIKAZRKEB-UHFFFAOYSA-N
Associated Targets(Human)
Estradiol 17-beta-dehydrogenase 1 2224 Activities
Estradiol 17-beta-dehydrogenase 2 1671 Activities
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Peroxisomal multifunctional enzyme type 2 123 Activities
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Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 414.38 | Molecular Weight (Monoisotopic): 414.1191 | AlogP: 4.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.38 | CX Basic pKa: | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -0.73 |
References
| 1. (2021) Modulators of hsd17b13 and methods of use thereof, |
Source
Source(1):