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ID: ALA1760803
Max Phase: Preclinical
Molecular Formula: C25H23ClN4O
Molecular Weight: 430.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2cccnc2)ccc1-c1nnc(C2(c3ccc(Cl)cc3)CCC2)n1C
Standard InChI: InChI=1S/C25H23ClN4O/c1-30-23(21-11-6-17(15-22(21)31-2)18-5-3-14-27-16-18)28-29-24(30)25(12-4-13-25)19-7-9-20(26)10-8-19/h3,5-11,14-16H,4,12-13H2,1-2H3
Standard InChI Key: RBGKTPBXYABVOH-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: 430.94 | Molecular Weight (Monoisotopic): 430.1560 | AlogP: 5.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.83 | 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: 4.69 | CX LogP: 5.06 | CX LogD: 5.06 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -0.71 |
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):