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ID: ALA562183
Max Phase: Preclinical
Molecular Formula: C21H24O
Molecular Weight: 292.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC(C)(C)c2cc(C(=O)c3ccccc3)ccc21
Standard InChI: InChI=1S/C21H24O/c1-20(2)12-13-21(3,4)18-14-16(10-11-17(18)20)19(22)15-8-6-5-7-9-15/h5-11,14H,12-13H2,1-4H3
Standard InChI Key: BKZMUQYQNTWZTQ-UHFFFAOYSA-N
Associated Targets(Human)
MOLT-4 49676 Activities
Nuclear receptor ROR-gamma 8495 Activities
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Nuclear receptor ROR-beta 600 Activities
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Nuclear receptor ROR-alpha 562 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
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Mechanisms of Action
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Properties
| Molecular Weight: 292.42 | Molecular Weight (Monoisotopic): 292.1827 | AlogP: 5.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 17.07 | Molecular Species: | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.06 | CX LogD: 6.06 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: 0.20 |
References
| 1. Nakamura M, Hamasaki T, Tokitou M, Baba M, Hashimoto Y, Aoyama H.. (2009) Discovery of tetrahydrotetramethylnaphthalene analogs as adult T-cell leukemia cell-selective proliferation inhibitors in a small chemical library constructed based on multi-template hypothesis., 17 (13): [PMID:19443225] [10.1016/j.bmc.2009.04.044] |
| 2. Toyama H, Nakamura M, Nakamura M, Matsumoto Y, Nakagomi M, Hashimoto Y.. (2014) Development of novel silicon-containing inverse agonists of retinoic acid receptor-related orphan receptors., 22 (6): [PMID:24559867] [10.1016/j.bmc.2014.01.023] |
Source
Source(1):