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ID: ALA4791199
Max Phase: Preclinical
Molecular Formula: C28H28N2O3
Molecular Weight: 440.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N1CC[C@@]2(C(=O)Nc3ccccc32)[C@@H]1c1cccc(-c2ccccc2)c1
Standard InChI: InChI=1S/C28H28N2O3/c1-27(2,3)33-26(32)30-17-16-28(22-14-7-8-15-23(22)29-25(28)31)24(30)21-13-9-12-20(18-21)19-10-5-4-6-11-19/h4-15,18,24H,16-17H2,1-3H3,(H,29,31)/t24-,28-/m0/s1
Standard InChI Key: HNKXJPOYCMLZTF-CUBQBAPOSA-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: 440.54 | Molecular Weight (Monoisotopic): 440.2100 | AlogP: 5.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.15 | CX Basic pKa: | CX LogP: 5.46 | CX LogD: 5.46 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.54 | Np Likeness Score: 0.09 |
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):