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ID: ALA497555
Max Phase: Preclinical
Molecular Formula: C27H25Cl2N3O2S
Molecular Weight: 526.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCS(=O)(=O)c1ccc(-c2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)c(Cl)c2)cc1
Standard InChI: InChI=1S/C27H25Cl2N3O2S/c1-3-35(33,34)22-12-5-18(6-13-22)19-7-14-23(24(29)17-19)25-30-31-26(32(25)2)27(15-4-16-27)20-8-10-21(28)11-9-20/h5-14,17H,3-4,15-16H2,1-2H3
Standard InChI Key: KWTGDOCRFJEKDS-UHFFFAOYSA-N
Associated Targets(Human)
HSD11B2 Tchem 11-beta-hydroxysteroid dehydrogenase 2 (1168 Activities)
HSD11B1 Tclin 11-beta-hydroxysteroid dehydrogenase 1 (5910 Activities)
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NR1I2 Tchem Pregnane X receptor (6667 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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Associated Targets(non-human)
Hsd11b1 11-beta-hydroxysteroid dehydrogenase 1 (1542 Activities)
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Hsd11b2 11-beta-hydroxysteroid dehydrogenase 2 (377 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: 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: 526.49 | Molecular Weight (Monoisotopic): 525.1045 | AlogP: 6.72 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.02 | CX LogP: 6.38 | CX LogD: 6.38 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.28 | Np Likeness Score: -1.11 |
References
| 1. Zhu Y, Olson SH, Hermanowski-Vosatka A, Mundt S, Shah K, Springer M, Thieringer R, Wright S, Xiao J, Zokian H, Balkovec JM.. (2008) 4-Methyl-5-phenyl triazoles as selective inhibitors of 11beta-hydroxysteroid dehydrogenase type I., 18 (11): [PMID:18440811] [10.1016/j.bmcl.2008.04.013] |
| 2. Hall A, Chanteux H, Ménochet K, Ledecq M, Schulze MED.. (2021) Designing Out PXR Activity on Drug Discovery Projects: A Review of Structure-Based Methods, Empirical and Computational Approaches., 64 (10.0): [PMID:34003642] [10.1021/acs.jmedchem.0c02245] |
Source
Source(1):