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ID: ALA1760804
Max Phase: Preclinical
Molecular Formula: C24H21ClN4O
Molecular Weight: 416.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(-c2ccc(-c3cccnc3)cc2O)nnc1C1(c2ccc(Cl)cc2)CCC1
Standard InChI: InChI=1S/C24H21ClN4O/c1-29-22(20-10-5-16(14-21(20)30)17-4-2-13-26-15-17)27-28-23(29)24(11-3-12-24)18-6-8-19(25)9-7-18/h2,4-10,13-15,30H,3,11-12H2,1H3
Standard InChI Key: ZSTHUWVKZPCGCW-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: 416.91 | Molecular Weight (Monoisotopic): 416.1404 | AlogP: 5.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.74 | CX Basic pKa: 4.69 | CX LogP: 4.91 | CX LogD: 4.89 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -0.57 |
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):