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ID: ALA4762542
Max Phase: Preclinical
Molecular Formula: C31H32N2O7S
Molecular Weight: 576.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(-c2cccc([C@@H]3N(C(=O)OC(C)(C)C)CC[C@@]34C(=O)Nc3ccccc34)c2)cc1S(C)(=O)=O
Standard InChI: InChI=1S/C31H32N2O7S/c1-30(2,3)40-29(36)33-16-15-31(23-11-6-7-12-24(23)32-28(31)35)26(33)21-10-8-9-19(17-21)20-13-14-22(27(34)39-4)25(18-20)41(5,37)38/h6-14,17-18,26H,15-16H2,1-5H3,(H,32,35)/t26-,31-/m0/s1
Standard InChI Key: CSIIUZYJPVSIJG-HVNZXBJASA-N
Associated Targets(Human)
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha 132 Activities
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta 97 Activities
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LXR-beta 3841 Activities
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U-87 MG 3946 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: 576.67 | Molecular Weight (Monoisotopic): 576.1930 | AlogP: 5.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 119.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.15 | CX Basic pKa: | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.43 | Np Likeness Score: -0.24 |
References
| 1. Chen H,Chen Z,Zhang Z,Li Y,Zhang S,Jiang F,Wei J,Ding P,Zhou H,Gu Q,Xu J. (2020) Discovery of new LXRβ agonists as glioblastoma inhibitors., 194 [PMID:32248003] [10.1016/j.ejmech.2020.112240] |
Source
Source(1):