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ID: ALA5083093
Max Phase: Preclinical
Molecular Formula: C22H17F3N2O3
Molecular Weight: 414.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NC(c1ccccc1)c1ccc2c(c1)COC2)c1ccc(C(F)(F)F)[nH]c1=O
Standard InChI: InChI=1S/C22H17F3N2O3/c23-22(24,25)18-9-8-17(20(28)26-18)21(29)27-19(13-4-2-1-3-5-13)14-6-7-15-11-30-12-16(15)10-14/h1-10,19H,11-12H2,(H,26,28)(H,27,29)
Standard InChI Key: BVBQNBRZGIFATQ-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: 3.94 | #Rotatable Bonds: 4 |
| 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: 2.96 | CX LogD: 2.95 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.68 | Np Likeness Score: -1.16 |
References
| 1. (2021) Modulators of hsd17b13 and methods of use thereof, |
Source
Source(1):