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ID: ALA3259998
Max Phase: Preclinical
Molecular Formula: C29H41NO
Molecular Weight: 419.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCc1ccc2c(c1)c1ccccc1c(=O)n2CCCC
Standard InChI: InChI=1S/C29H41NO/c1-3-5-7-8-9-10-11-12-13-14-17-24-20-21-28-27(23-24)25-18-15-16-19-26(25)29(31)30(28)22-6-4-2/h15-16,18-21,23H,3-14,17,22H2,1-2H3
Standard InChI Key: RGGBCIXXCKHJON-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear receptor ROR-alpha 562 Activities
Nuclear receptor ROR-beta 600 Activities
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Nuclear receptor ROR-gamma 8495 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
| 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: 419.65 | Molecular Weight (Monoisotopic): 419.3188 | AlogP: 8.42 | #Rotatable Bonds: 14 |
| Polar Surface Area: 22.00 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 9.33 | CX LogD: 9.33 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.19 | Np Likeness Score: -0.41 |
References
| 1. Nishiyama Y, Nakamura M, Misawa T, Nakagomi M, Makishima M, Ishikawa M, Hashimoto Y.. (2014) Structure-activity relationship-guided development of retinoic acid receptor-related orphan receptor gamma (RORγ)-selective inverse agonists with a phenanthridin-6(5H)-one skeleton from a liver X receptor ligand., 22 (9): [PMID:24702856] [10.1016/j.bmc.2014.03.007] |
Source
Source(1):