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ID: ALA1760809
Max Phase: Preclinical
Molecular Formula: C23H18Cl2FN5
Molecular Weight: 454.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(-c2ccc(-c3cnccn3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CC(F)C1
Standard InChI: InChI=1S/C23H18Cl2FN5/c1-31-21(18-7-2-14(10-19(18)25)20-13-27-8-9-28-20)29-30-22(31)23(11-17(26)12-23)15-3-5-16(24)6-4-15/h2-10,13,17H,11-12H2,1H3
Standard InChI Key: QYSSEJDAEHAKCS-UHFFFAOYSA-N
Associated Targets(Human)
HSD11B1 Tclin 11-beta-hydroxysteroid dehydrogenase 1 (5910 Activities)
NR1I2 Tchem Pregnane X receptor (6667 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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HSD11B2 Tchem 11-beta-hydroxysteroid dehydrogenase 2 (1168 Activities)
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Associated Targets(non-human)
Hsd11b1 11-beta-hydroxysteroid dehydrogenase 1 (1542 Activities)
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Mus musculus (284745 Activities)
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Blood (1764 Activities)
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Hsd11b2 11-beta-hydroxysteroid dehydrogenase 2 (377 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: 454.34 | Molecular Weight (Monoisotopic): 453.0923 | AlogP: 5.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.99 | CX LogP: 4.49 | CX LogD: 4.49 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -1.10 |
References
| 1. Sun W, Maletic M, Mundt SS, Shah K, Zokian H, Lyons K, Waddell ST, Balkovec J.. (2011) Substituted phenyl triazoles as selective inhibitors of 11β-Hydroxysteroid Dehydrogenase Type 1., 21 (7): [PMID:21334894] [10.1016/j.bmcl.2011.01.125] |
Source
Source(1):