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ID: ALA4760781
Max Phase: Preclinical
Molecular Formula: C30H33N3O6S
Molecular Weight: 563.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N1CCC2(C(=O)Nc3ccccc32)C1c1cccc(Nc2ccc(CO)c(S(C)(=O)=O)c2)c1
Standard InChI: InChI=1S/C30H33N3O6S/c1-29(2,3)39-28(36)33-15-14-30(23-10-5-6-11-24(23)32-27(30)35)26(33)19-8-7-9-21(16-19)31-22-13-12-20(18-34)25(17-22)40(4,37)38/h5-13,16-17,26,31,34H,14-15,18H2,1-4H3,(H,32,35)
Standard InChI Key: YIKYKYFYFWNCSE-UHFFFAOYSA-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: 563.68 | Molecular Weight (Monoisotopic): 563.2090 | AlogP: 4.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 125.04 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.13 | CX Basic pKa: | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.40 | Np Likeness Score: -0.25 |
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):