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ID: ALA5280308
Max Phase: Preclinical
Molecular Formula: C24H23ClN2O4S
Molecular Weight: 470.98
Associated Items:
Representations
Canonical SMILES: COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1
Standard InChI: InChI=1S/C24H23ClN2O4S/c1-16-13-22(31-2)23(15-20(16)25)32(29,30)26-19-10-11-21-18(14-19)9-6-12-27(21)24(28)17-7-4-3-5-8-17/h3-5,7-8,10-11,13-15,26H,6,9,12H2,1-2H3
Standard InChI Key: BDARZHMPJRWQLB-UHFFFAOYSA-N
Associated Targets(Human)
NR3C1 Tclin Glucocorticoid receptor (14987 Activities)
AR Tclin Androgen Receptor (11781 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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GES1 (603 Activities)
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Associated Targets(non-human)
RAW264.7 (28094 Activities)
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NIH3T3 (5395 Activities)
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Mus musculus (284745 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: 470.98 | Molecular Weight (Monoisotopic): 470.1067 | AlogP: 5.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.11 | CX Basic pKa: | CX LogP: 4.86 | CX LogD: 4.48 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.57 | Np Likeness Score: -1.85 |
References
| 1. Li D, Bao X, Pang J, Hu X, Wang L, Wang J, Yang Z, Xu L, Wang S, Weng Q, Cui S, Hou T.. (2022) Discovery and Optimization of N-Acyl-6-sulfonamide-tetrahydroquinoline Derivatives as Novel Non-Steroidal Selective Glucocorticoid Receptor Modulators., 65 (23.0): [PMID:36399795] [10.1021/acs.jmedchem.2c01082] |
Source
Source(1):