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ID: ALA1760807
Max Phase: Preclinical
Molecular Formula: C24H21ClN6O
Molecular Weight: 444.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(-c2ccc(-c3cnccn3)cc2C(N)=O)nnc1C1(c2ccc(Cl)cc2)CCC1
Standard InChI: InChI=1S/C24H21ClN6O/c1-31-22(18-8-3-15(13-19(18)21(26)32)20-14-27-11-12-28-20)29-30-23(31)24(9-2-10-24)16-4-6-17(25)7-5-16/h3-8,11-14H,2,9-10H2,1H3,(H2,26,32)
Standard InChI Key: XASSWSVGUZPMFR-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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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: 444.93 | Molecular Weight (Monoisotopic): 444.1465 | AlogP: 4.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.01 | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: -0.89 |
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):