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ID: ALA4745005
Max Phase: Preclinical
Molecular Formula: C31H34N2O5S
Molecular Weight: 546.69
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)CC(=O)N1CC[C@@]2(C(=O)Nc3ccccc32)[C@@H]1c1cccc(-c2ccc(CO)c(S(C)(=O)=O)c2)c1
Standard InChI: InChI=1S/C31H34N2O5S/c1-30(2,3)18-27(35)33-15-14-31(24-10-5-6-11-25(24)32-29(31)36)28(33)22-9-7-8-20(16-22)21-12-13-23(19-34)26(17-21)39(4,37)38/h5-13,16-17,28,34H,14-15,18-19H2,1-4H3,(H,32,36)/t28-,31-/m0/s1
Standard InChI Key: CUNZKYVACXRKTP-IZEXYCQBSA-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: 546.69 | Molecular Weight (Monoisotopic): 546.2188 | AlogP: 4.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.78 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.13 | CX Basic pKa: | CX LogP: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.48 | Np Likeness Score: -0.06 |
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):