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ID: ALA4764539
Max Phase: Preclinical
Molecular Formula: C31H32ClN3O4
Molecular Weight: 546.07
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)c1ccc(-c2cccc([C@H]3N(C(=O)OC(C)(C)C)CC[C@]34C(=O)Nc3ccccc34)c2)cc1Cl
Standard InChI: InChI=1S/C31H32ClN3O4/c1-30(2,3)39-29(38)35-16-15-31(23-11-6-7-12-25(23)33-28(31)37)26(35)21-10-8-9-19(17-21)20-13-14-22(24(32)18-20)27(36)34(4)5/h6-14,17-18,26H,15-16H2,1-5H3,(H,33,37)/t26-,31-/m1/s1
Standard InChI Key: RLOGLAOMVVXPAF-MXBOTTGLSA-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: 546.07 | Molecular Weight (Monoisotopic): 545.2081 | AlogP: 6.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.95 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.15 | CX Basic pKa: | CX LogP: 5.36 | CX LogD: 5.36 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.42 | Np Likeness Score: -0.42 |
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):