ID: ALA4061224
Chembl Id: CHEMBL4061224
PubChem CID: 137637755
Max Phase: Preclinical
Molecular Formula: C16H10ClF3N2O
Molecular Weight: 338.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-n2c(-c3c(F)cc(F)cc3F)cnc2Cl)cc1
Standard InChI: InChI=1S/C16H10ClF3N2O/c1-23-11-4-2-10(3-5-11)22-14(8-21-16(22)17)15-12(19)6-9(18)7-13(15)20/h2-8H,1H3
Standard InChI Key: TWXMVGJWTAEGMT-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: 338.72 | Molecular Weight (Monoisotopic): 338.0434 | AlogP: 4.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 27.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.63 | CX LogP: 4.49 | CX LogD: 4.49 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: -1.21 |
| 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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