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ID: ALA5076099
Max Phase: Preclinical
Molecular Formula: C25H18F3N3O2
Molecular Weight: 449.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NC(c1ccccc1)c1ccc(-c2cccnc2)cc1)c1ccc(C(F)(F)F)[nH]c1=O
Standard InChI: InChI=1S/C25H18F3N3O2/c26-25(27,28)21-13-12-20(23(32)30-21)24(33)31-22(17-5-2-1-3-6-17)18-10-8-16(9-11-18)19-7-4-14-29-15-19/h1-15,22H,(H,30,32)(H,31,33)
Standard InChI Key: OWFYSQZTVWTQKY-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: 449.43 | Molecular Weight (Monoisotopic): 449.1351 | AlogP: 4.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.85 | 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: 4.73 | CX LogP: 3.76 | CX LogD: 3.75 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: -1.26 |
References
| 1. (2021) Modulators of hsd17b13 and methods of use thereof, |
Source
Source(1):