ID: ALA4101156
Chembl Id: CHEMBL4101156
PubChem CID: 66896928
Max Phase: Preclinical
Molecular Formula: C15H7BrCl2F2N2
Molecular Weight: 404.04
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1ccc(Br)c(F)c1-c1c(Cl)ncn1-c1ccc(Cl)cc1
Standard InChI: InChI=1S/C15H7BrCl2F2N2/c16-10-5-6-11(19)12(13(10)20)14-15(18)21-7-22(14)9-3-1-8(17)2-4-9/h1-7H
Standard InChI Key: WTCPPEFJRKCQLR-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: 404.04 | Molecular Weight (Monoisotopic): 401.9138 | AlogP: 5.89 | #Rotatable Bonds: 2 |
| Polar Surface Area: 17.82 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.64 | CX LogP: 5.79 | CX LogD: 5.79 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.49 | Np Likeness Score: -1.41 |
| 1. Cornec AS, Monti L, Kovalevich J, Makani V, James MJ, Vijayendran KG, Oukoloff K, Yao Y, Lee VM, Trojanowski JQ, Smith AB, Brunden KR, Ballatore C.. (2017) Multitargeted Imidazoles: Potential Therapeutic Leads for Alzheimer's and Other Neurodegenerative Diseases., 60 (12): [PMID:28530811] [10.1021/acs.jmedchem.7b00475] |
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