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ID: ALA5277255
Max Phase: Preclinical
Molecular Formula: C27H36N4O3
Molecular Weight: 464.61
Associated Items:
Representations
Canonical SMILES: CCC[C@H](C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(C)ccc2OC)c1C
Standard InChI: InChI=1S/C27H36N4O3/c1-9-10-18(3)34-23-14-12-20(27(5,6)7)16-21(23)28-26(32)25-19(4)31(30-29-25)22-15-17(2)11-13-24(22)33-8/h11-16,18H,9-10H2,1-8H3,(H,28,32)/t18-/m0/s1
Standard InChI Key: UOXKTTLWMUQDFC-SFHVURJKSA-N
Associated Targets(Human)
NR1I2 Tchem Pregnane X receptor (6667 Activities)
NR1H4 Tclin Bile acid receptor FXR (6228 Activities)
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NR1H3 Tchem LXR-alpha (2891 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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HEK-293T (167025 Activities)
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HepG2 (196354 Activities)
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HepaRG (129 Activities)
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Associated Targets(non-human)
Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 464.61 | Molecular Weight (Monoisotopic): 464.2787 | AlogP: 6.01 | #Rotatable Bonds: 8 |
| Polar Surface Area: 78.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.84 | CX LogD: 6.84 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.44 | Np Likeness Score: -1.73 |
References
| 1. Li Y, Lin W, Chai SC, Wu J, Annu K, Chen T.. (2022) Design and Optimization of 1H-1,2,3-Triazole-4-carboxamides as Novel, Potent, and Selective Inverse Agonists and Antagonists of PXR., 65 (24.0): [PMID:36480704] [10.1021/acs.jmedchem.2c01640] |
Source
Source(1):