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ID: ALA1915966
Max Phase: Preclinical
Molecular Formula: C21H17N3O2
Molecular Weight: 343.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1nc(-c2cccc(O)c2)nc1-c1ccc(-c2cccc(O)c2)cc1
Standard InChI: InChI=1S/C21H17N3O2/c1-24-21(22-20(23-24)17-5-3-7-19(26)13-17)15-10-8-14(9-11-15)16-4-2-6-18(25)12-16/h2-13,25-26H,1H3
Standard InChI Key: QMNADCVFUWYABD-UHFFFAOYSA-N
Associated Targets(Human)
Estradiol 17-beta-dehydrogenase 2 1671 Activities
Peroxisomal multifunctional enzyme type 2 123 Activities
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Aldo-keto-reductase family 1 member C3 1414 Activities
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11-beta-hydroxysteroid dehydrogenase 1 5910 Activities
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11-beta-hydroxysteroid dehydrogenase 2 1168 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: 343.39 | Molecular Weight (Monoisotopic): 343.1321 | AlogP: 4.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.23 | CX Basic pKa: 0.79 | CX LogP: 5.18 | CX LogD: 5.17 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.58 | Np Likeness Score: -0.62 |
References
| 1. Xu K, Al-Soud YA, Wetzel M, Hartmann RW, Marchais-Oberwinkler S.. (2011) Triazole ring-opening leads to the discovery of potent nonsteroidal 17β-hydroxysteroid dehydrogenase type 2 inhibitors., 46 (12): [PMID:22037253] [10.1016/j.ejmech.2011.10.010] |
| 2. Marchais-Oberwinkler S, Xu K, Wetzel M, Perspicace E, Negri M, Meyer A, Odermatt A, Möller G, Adamski J, Hartmann RW.. (2013) Structural optimization of 2,5-thiophene amides as highly potent and selective 17β-hydroxysteroid dehydrogenase type 2 inhibitors for the treatment of osteoporosis., 56 (1): [PMID:23145773] [10.1021/jm3014053] |
Source
Source(1):