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ID: ALA5083958
Max Phase: Preclinical
Molecular Formula: C20H11Cl2F3N2O3
Molecular Weight: 455.22
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NC1c2ccc(Cl)cc2Oc2cccc(Cl)c21)c1ccc(C(F)(F)F)[nH]c1=O
Standard InChI: InChI=1S/C20H11Cl2F3N2O3/c21-9-4-5-10-14(8-9)30-13-3-1-2-12(22)16(13)17(10)27-19(29)11-6-7-15(20(23,24)25)26-18(11)28/h1-8,17H,(H,26,28)(H,27,29)
Standard InChI Key: AYCLOTWMZJDPAK-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: 455.22 | Molecular Weight (Monoisotopic): 454.0099 | AlogP: 5.33 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.36 | CX Basic pKa: | CX LogP: 4.07 | CX LogD: 4.06 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -0.96 |
References
| 1. (2021) Modulators of hsd17b13 and methods of use thereof, |
Source
Source(1):