ID: ALA4280753
Chembl Id: CHEMBL4280753
PubChem CID: 145981726
Max Phase: Preclinical
Molecular Formula: C17H26IN3O2
Molecular Weight: 431.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1CCN(CCCNC(=O)COc2ccc(I)cc2)CC1
Standard InChI: InChI=1S/C17H26IN3O2/c1-2-20-10-12-21(13-11-20)9-3-8-19-17(22)14-23-16-6-4-15(18)5-7-16/h4-7H,2-3,8-14H2,1H3,(H,19,22)
Standard InChI Key: YQFJJOPBPPYZEU-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: 431.32 | Molecular Weight (Monoisotopic): 431.1070 | AlogP: 1.81 | #Rotatable Bonds: 8 |
| 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: 8.26 | CX LogP: 1.92 | CX LogD: 1.00 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.50 | Np Likeness Score: -1.91 |
| 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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