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ID: ALA3932821
Max Phase: Preclinical
Molecular Formula: C30H32Cl2N4O
Molecular Weight: 535.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCCN1CCCCC1)c1ccc(Cn2c(Cc3c(Cl)cccc3Cl)nc3ccccc32)cc1
Standard InChI: InChI=1S/C30H32Cl2N4O/c31-25-8-6-9-26(32)24(25)20-29-34-27-10-2-3-11-28(27)36(29)21-22-12-14-23(15-13-22)30(37)33-16-7-19-35-17-4-1-5-18-35/h2-3,6,8-15H,1,4-5,7,16-21H2,(H,33,37)
Standard InChI Key: WINXNHNOSDIFGV-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: 535.52 | Molecular Weight (Monoisotopic): 534.1953 | AlogP: 6.59 | #Rotatable Bonds: 9 |
| Polar Surface Area: 50.16 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.19 | CX LogP: 6.38 | CX LogD: 4.58 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.25 | Np Likeness Score: -1.58 |
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):