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ID: ALA3947919
Max Phase: Preclinical
Molecular Formula: C27H28Cl2N4O
Molecular Weight: 495.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCCNC(=O)c1ccc(Cn2c(Cc3c(Cl)cccc3Cl)nc3ccccc32)cc1
Standard InChI: InChI=1S/C27H28Cl2N4O/c1-32(2)16-6-15-30-27(34)20-13-11-19(12-14-20)18-33-25-10-4-3-9-24(25)31-26(33)17-21-22(28)7-5-8-23(21)29/h3-5,7-14H,6,15-18H2,1-2H3,(H,30,34)
Standard InChI Key: HHIUHGDUAIQRQS-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: 495.45 | Molecular Weight (Monoisotopic): 494.1640 | AlogP: 5.66 | #Rotatable Bonds: 9 |
| Polar Surface Area: 50.16 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 5.53 | CX LogD: 3.63 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: -1.55 |
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):