ID: ALA4281203
Chembl Id: CHEMBL4281203
PubChem CID: 133721078
Max Phase: Preclinical
Molecular Formula: C16H24IN3O2
Molecular Weight: 417.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCN(CCCNC(=O)COc2ccc(I)cc2)CC1
Standard InChI: InChI=1S/C16H24IN3O2/c1-19-9-11-20(12-10-19)8-2-7-18-16(21)13-22-15-5-3-14(17)4-6-15/h3-6H,2,7-13H2,1H3,(H,18,21)
Standard InChI Key: BYDXCUSLIRMEED-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 417.29 | Molecular Weight (Monoisotopic): 417.0913 | AlogP: 1.42 | #Rotatable Bonds: 7 |
| Polar Surface Area: 44.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.10 | CX LogP: 1.56 | CX LogD: 0.79 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.54 | Np Likeness Score: -1.93 |
| 1. Knutsson S, Engdahl C, Kumari R, Forsgren N, Lindgren C, Kindahl T, Kitur S, Wachira L, Kamau L, Ekström F, Linusson A.. (2018) Noncovalent Inhibitors of Mosquito Acetylcholinesterase 1 with Resistance-Breaking Potency., 61 (23): [PMID:30339371] [10.1021/acs.jmedchem.8b01060] |
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