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ID: ALA3899686
Max Phase: Preclinical
Molecular Formula: C32H39N3O3
Molecular Weight: 513.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(Cc2nc3ccccc3n2CC(=O)Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
Standard InChI: InChI=1S/C32H39N3O3/c1-31(2,3)22-17-23(32(4,5)6)19-24(18-22)33-30(36)20-35-27-12-10-9-11-26(27)34-29(35)16-21-15-25(37-7)13-14-28(21)38-8/h9-15,17-19H,16,20H2,1-8H3,(H,33,36)
Standard InChI Key: WEHIWGFNWMIJHV-UHFFFAOYSA-N
Associated Targets(Human)
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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Associated Targets(non-human)
Tspo Peripheral-type benzodiazepine receptor (243 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: 513.68 | Molecular Weight (Monoisotopic): 513.2991 | AlogP: 6.88 | #Rotatable Bonds: 7 |
| Polar Surface Area: 65.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.31 | CX Basic pKa: 5.60 | CX LogP: 7.13 | CX LogD: 7.12 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.29 | Np Likeness Score: -1.36 |
References
| 1. Kim T, Yang HY, Park BG, Jung SY, Park JH, Park KD, Min SJ, Tae J, Yang H, Cho S, Cho SJ, Song H, Mook-Jung I, Lee J, Pae AN.. (2017) Discovery of benzimidazole derivatives as modulators of mitochondrial function: A potential treatment for Alzheimer's disease., 125 [PMID:27855359] [10.1016/j.ejmech.2016.11.017] |
Source
Source(1):