| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4279420
Max Phase: Preclinical
Molecular Formula: C26H28N2O4S
Molecular Weight: 464.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccccc3)cc2)cc1
Standard InChI: InChI=1S/C26H28N2O4S/c1-4-33(31,32)23-16-10-19(11-17-23)18-24(29)27-22-14-12-20(13-15-22)26(2,3)25(30)28-21-8-6-5-7-9-21/h5-17H,4,18H2,1-3H3,(H,27,29)(H,28,30)
Standard InChI Key: QECSHZAJHGHAOA-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear receptor ROR-gamma 8495 Activities
Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 464.59 | Molecular Weight (Monoisotopic): 464.1770 | AlogP: 4.58 | #Rotatable Bonds: 8 |
| Polar Surface Area: 92.34 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.51 | CX Basic pKa: | CX LogP: 4.57 | CX LogD: 4.57 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.51 | Np Likeness Score: -1.57 |
References
| 1. Sasaki Y, Odan M, Yamamoto S, Kida S, Ueyama A, Shimizu M, Haruna T, Watanabe A, Okuno T.. (2018) Discovery of a potent orally bioavailable retinoic acid receptor-related orphan receptor-gamma-t (RORγt) inhibitor, S18-000003., 28 (22): [PMID:30301676] [10.1016/j.bmcl.2018.09.032] |
Source
Source(1):