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ID: ALA1760806
Max Phase: Preclinical
Molecular Formula: C24H20ClF2N5O
Molecular Weight: 467.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(-c2ccc(-c3cnccn3)cc2OC(F)F)nnc1C1(c2ccc(Cl)cc2)CCC1
Standard InChI: InChI=1S/C24H20ClF2N5O/c1-32-21(30-31-22(32)24(9-2-10-24)16-4-6-17(25)7-5-16)18-8-3-15(13-20(18)33-23(26)27)19-14-28-11-12-29-19/h3-8,11-14,23H,2,9-10H2,1H3
Standard InChI Key: HJGWKHPIIUHDTI-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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Associated Targets(non-human)
Hsd11b2 11-beta-hydroxysteroid dehydrogenase 2 (377 Activities)
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Hsd11b1 11-beta-hydroxysteroid dehydrogenase 1 (1542 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: 467.91 | Molecular Weight (Monoisotopic): 467.1324 | AlogP: 5.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.96 | CX LogP: 5.15 | CX LogD: 5.15 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.37 | Np Likeness Score: -1.16 |
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):