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ID: ALA5205092
Max Phase: Preclinical
Molecular Formula: C22H19N3O2S2
Molecular Weight: 421.55
Associated Items:
Representations
Canonical SMILES: CC(NC(=O)c1ccc(Cn2c(=S)[nH]c3ccsc3c2=O)cc1)c1ccccc1
Standard InChI: InChI=1S/C22H19N3O2S2/c1-14(16-5-3-2-4-6-16)23-20(26)17-9-7-15(8-10-17)13-25-21(27)19-18(11-12-29-19)24-22(25)28/h2-12,14H,13H2,1H3,(H,23,26)(H,24,28)
Standard InChI Key: AJJBGZJAGZSMJI-UHFFFAOYSA-N
Associated Targets(Human)
NR3C1 Tclin Glucocorticoid receptor (14987 Activities)
A549 (127892 Activities)
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PGR Tclin Progesterone receptor (8562 Activities)
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NR3C2 Tclin Mineralocorticoid receptor (2134 Activities)
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Associated Targets(non-human)
RAW264.7 (28094 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 421.55 | Molecular Weight (Monoisotopic): 421.0919 | AlogP: 4.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.94 | CX Basic pKa: | CX LogP: 5.36 | CX LogD: 4.83 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -1.81 |
References
| 1. Hu X, Pang J, Chen C, Jiang D, Shen C, Chai X, Yang L, Zhang X, Xu L, Cui S, Hou T, Li D.. (2022) Discovery of novel non-steroidal selective glucocorticoid receptor modulators by structure- and IGN-based virtual screening, structural optimization, and biological evaluation., 237 [PMID:35483323] [10.1016/j.ejmech.2022.114382] |
Source
Source(1):