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ID: ALA4463668
Max Phase: Preclinical
Molecular Formula: C21H20F6N2O5S
Molecular Weight: 526.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
Standard InChI: InChI=1S/C21H20F6N2O5S/c1-3-35(33,34)16-10-4-13(5-11-16)17(28-12(2)30)18(31)29-15-8-6-14(7-9-15)19(32,20(22,23)24)21(25,26)27/h4-11,17,32H,3H2,1-2H3,(H,28,30)(H,29,31)
Standard InChI Key: HJJYGXDBXQAVQG-UHFFFAOYSA-N
Associated Targets(Human)
RORC Tchem Nuclear receptor ROR-gamma (8495 Activities)
RORA Tchem Nuclear receptor ROR-alpha (562 Activities)
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RORB Tchem Nuclear receptor ROR-beta (600 Activities)
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RARA Tclin Retinoic acid receptor alpha (1324 Activities)
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RARB Tclin Retinoic acid receptor beta (1232 Activities)
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RARG Tclin Retinoic acid receptor gamma (1154 Activities)
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KCNH2 Tclin HERG (29587 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: 526.46 | Molecular Weight (Monoisotopic): 526.0997 | AlogP: 3.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 112.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.41 | CX Basic pKa: | CX LogP: 2.52 | CX LogD: 2.22 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.48 | Np Likeness Score: -1.18 |
References
| 1. von Berg S, Xue Y, Collins M, Llinas A, Olsson RI, Halvarsson T, Lindskog M, Malmberg J, Jirholt J, Krutrök N, Ramnegård M, Brännström M, Lundqvist A, Lepistö M, Aagaard A, McPheat J, Hansson EL, Chen R, Xiong Y, Hansson TG, Narjes F.. (2019) Discovery of Potent and Orally Bioavailable Inverse Agonists of the Retinoic Acid Receptor-Related Orphan Receptor C2., 10 (6): [PMID:31223457] [10.1021/acsmedchemlett.9b00158] |
| 2. Narjes F, Llinas A, von Berg S, Jirholt J, Lever S, Pehrson R, Collins M, Malmberg A, Svanberg P, Xue Y, Olsson RI, Malmberg J, Hughes G, Hossain N, Grindebacke H, Leffler A, Krutrök N, Bäck E, Ramnegård M, Lepistö M, Thunberg L, Aagaard A, McPheat J, Hansson EL, Chen R, Xiong Y, Hansson TG.. (2021) AZD0284, a Potent, Selective, and Orally Bioavailable Inverse Agonist of Retinoic Acid Receptor-Related Orphan Receptor C2., 64 (18.0): [PMID:34464130] [10.1021/acs.jmedchem.1c01197] |
Source
Source(1):