ID: ALA4291400
Chembl Id: CHEMBL4291400
PubChem CID: 145989145
Max Phase: Preclinical
Molecular Formula: C19H28IN3O2
Molecular Weight: 457.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1CCN(C2CCN(C(=O)COc3ccc(I)cc3)CC2)CC1
Standard InChI: InChI=1S/C19H28IN3O2/c1-2-21-11-13-22(14-12-21)17-7-9-23(10-8-17)19(24)15-25-18-5-3-16(20)4-6-18/h3-6,17H,2,7-15H2,1H3
Standard InChI Key: GNKBBRNNMDYNKM-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 457.36 | Molecular Weight (Monoisotopic): 457.1226 | AlogP: 2.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 36.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.36 | CX LogP: 2.09 | CX LogD: 1.09 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.64 | Np Likeness Score: -1.77 |
| 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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