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ID: ALA3939039
Max Phase: Preclinical
Molecular Formula: C25H22Cl3N3O
Molecular Weight: 486.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(C)C)cc1NC(=O)Cn1c(-c2cc(Cl)ccc2Cl)nc2ccc(Cl)cc21
Standard InChI: InChI=1S/C25H22Cl3N3O/c1-14(2)16-5-4-15(3)22(10-16)29-24(32)13-31-23-12-18(27)7-9-21(23)30-25(31)19-11-17(26)6-8-20(19)28/h4-12,14H,13H2,1-3H3,(H,29,32)
Standard InChI Key: JZUMDWYFFSMBGQ-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: 486.83 | Molecular Weight (Monoisotopic): 485.0828 | AlogP: 7.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.45 | CX Basic pKa: 4.62 | CX LogP: 7.99 | CX LogD: 7.99 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.31 | Np Likeness Score: -1.65 |
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):