ID: ALA428780
Chembl Id: CHEMBL428780
PubChem CID: 44456226
Max Phase: Preclinical
Molecular Formula: C15H13N3
Molecular Weight: 235.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(-c2ccc(Cn3ccnc3)cn2)cc1
Standard InChI: InChI=1S/C15H13N3/c1-2-4-14(5-3-1)15-7-6-13(10-17-15)11-18-9-8-16-12-18/h1-10,12H,11H2
Standard InChI Key: LWADKIHYDIYKDX-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 235.29 | Molecular Weight (Monoisotopic): 235.1109 | AlogP: 2.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.47 | CX LogP: 2.62 | CX LogD: 2.58 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.70 | Np Likeness Score: -1.66 |
| 1. Jagusch C, Negri M, Hille UE, Hu Q, Bartels M, Jahn-Hoffmann K, Pinto-Bazurco Mendieta MA, Rodenwaldt B, Müller-Vieira U, Schmidt D, Lauterbach T, Recanatini M, Cavalli A, Hartmann RW.. (2008) Synthesis, biological evaluation and molecular modelling studies of methyleneimidazole substituted biaryls as inhibitors of human 17alpha-hydroxylase-17,20-lyase (CYP17). Part I: Heterocyclic modifications of the core structure., 16 (4): [PMID:18061460] [10.1016/j.bmc.2007.10.094] |
| 2. Hille UE, Zimmer C, Vock CA, Hartmann RW.. (2011) First Selective CYP11B1 Inhibitors for the Treatment of Cortisol-Dependent Diseases., 2 (1): [PMID:24900247] [10.1021/ml100071j] |
| 3. Hille UE, Zimmer C, Haupenthal J, Hartmann RW.. (2011) Optimization of the First Selective Steroid-11β-hydroxylase (CYP11B1) Inhibitors for the Treatment of Cortisol Dependent Diseases., 2 (8): [PMID:24900349] [10.1021/ml100283h] |
| 4. Emmerich J, Hu Q, Hanke N, Hartmann RW.. (2013) Cushing's syndrome: development of highly potent and selective CYP11B1 inhibitors of the (pyridylmethyl)pyridine type., 56 (15): [PMID:23869452] [10.1021/jm400240r] |
| 5. Hu Q, Kunde J, Hanke N, Hartmann RW.. (2015) Identification of 4-(4-nitro-2-phenethoxyphenyl)pyridine as a promising new lead for discovering inhibitors of both human and rat 11β-Hydroxylase., 96 [PMID:25874338] [10.1016/j.ejmech.2015.04.013] |
| 6. (2016) Selective CYP11B1 inhibitors for the treatment of cortisol dependent diseases, |
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