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ID: ALA494638
Max Phase: Preclinical
Molecular Formula: C25H21Cl2N3
Molecular Weight: 434.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(-c2ccc(-c3ccccc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
Standard InChI: InChI=1S/C25H21Cl2N3/c1-30-23(21-13-8-18(16-22(21)27)17-6-3-2-4-7-17)28-29-24(30)25(14-5-15-25)19-9-11-20(26)12-10-19/h2-4,6-13,16H,5,14-15H2,1H3
Standard InChI Key: DLCWGHYEPISYHV-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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Associated Targets(non-human)
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: 434.37 | Molecular Weight (Monoisotopic): 433.1113 | AlogP: 6.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.02 | CX LogP: 7.04 | CX LogD: 7.04 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.35 | Np Likeness Score: -0.74 |
References
| 1. Zhu Y, Olson SH, Hermanowski-Vosatka A, Mundt S, Shah K, Springer M, Thieringer R, Wright S, Xiao J, Zokian H, Balkovec JM.. (2008) 4-Methyl-5-phenyl triazoles as selective inhibitors of 11beta-hydroxysteroid dehydrogenase type I., 18 (11): [PMID:18440811] [10.1016/j.bmcl.2008.04.013] |
| 2. Hall A, Chanteux H, Ménochet K, Ledecq M, Schulze MED.. (2021) Designing Out PXR Activity on Drug Discovery Projects: A Review of Structure-Based Methods, Empirical and Computational Approaches., 64 (10.0): [PMID:34003642] [10.1021/acs.jmedchem.0c02245] |
Source
Source(1):