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ID: ALA4780872
Max Phase: Preclinical
Molecular Formula: C29H30N2O5S
Molecular Weight: 518.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@H]1c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
Standard InChI: InChI=1S/C29H30N2O5S/c1-28(2,3)36-27(33)31-16-15-29(23-13-5-6-14-24(23)30-26(29)32)25(31)21-11-7-9-19(17-21)20-10-8-12-22(18-20)37(4,34)35/h5-14,17-18,25H,15-16H2,1-4H3,(H,30,32)/t25-,29-/m1/s1
Standard InChI Key: UDPMDXUGCPQCIS-VAVYLYDRSA-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: 518.64 | Molecular Weight (Monoisotopic): 518.1875 | AlogP: 5.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.78 | Molecular Species: NEUTRAL | HBA: 5 | 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: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.51 | Np Likeness Score: -0.31 |
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):