| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5086647
Max Phase: Preclinical
Molecular Formula: C26H35ClN2O3S
Molecular Weight: 491.10
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCN(Cc1ccc(NC(=O)Cc2ccc(S(C)(=O)=O)cc2)cc1Cl)CC1CCCCC1
Standard InChI: InChI=1S/C26H35ClN2O3S/c1-3-15-29(18-21-7-5-4-6-8-21)19-22-11-12-23(17-25(22)27)28-26(30)16-20-9-13-24(14-10-20)33(2,31)32/h9-14,17,21H,3-8,15-16,18-19H2,1-2H3,(H,28,30)
Standard InChI Key: UCJKFMKCLURICR-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: 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: 491.10 | Molecular Weight (Monoisotopic): 490.2057 | AlogP: 5.72 | #Rotatable Bonds: 10 |
| Polar Surface Area: 66.48 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.64 | CX Basic pKa: 8.99 | CX LogP: 5.42 | CX LogD: 3.82 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -1.87 |
References
| 1. Qiu R, Yu M, Gong J, Tian J, Huang Y, Wang Y, Xie Q.. (2021) Discovery of tert-amine-based RORγt agonists., 224 [PMID:34303081] [10.1016/j.ejmech.2021.113704] |
Source
Source(1):