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ID: ALA3218922
Max Phase: Preclinical
Molecular Formula: C17H13Cl3N4S
Molecular Weight: 411.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(CS/C(Cn2cncn2)=N\c2ccc(Cl)cc2Cl)cc1
Standard InChI: InChI=1S/C17H13Cl3N4S/c18-13-3-1-12(2-4-13)9-25-17(8-24-11-21-10-22-24)23-16-6-5-14(19)7-15(16)20/h1-7,10-11H,8-9H2/b23-17-
Standard InChI Key: AGKSTYPVMZODRV-QJOMJCCJSA-N
Associated Targets(non-human)
Rora Nuclear receptor ROR-alpha (7 Activities)
Rorc Nuclear receptor ROR-gamma (89407 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: 411.75 | Molecular Weight (Monoisotopic): 409.9927 | AlogP: 5.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 43.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.30 | CX LogP: 5.69 | CX LogD: 5.69 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.39 | Np Likeness Score: -1.71 |
References
| 1. Kamenecka TM, Lyda B, Chang MR, Griffin PR. (2013) Synthetic modulators of the retinoic acid receptor-related orphan receptors, 4 (5): [10.1039/C3MD00005B] |
Source
Source(1):