ID: ALA4289086
Chembl Id: CHEMBL4289086
PubChem CID: 145988398
Max Phase: Preclinical
Molecular Formula: C16H23IN2O2
Molecular Weight: 402.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(COc1ccc(I)cc1)NCCCN1CCCCC1
Standard InChI: InChI=1S/C16H23IN2O2/c17-14-5-7-15(8-6-14)21-13-16(20)18-9-4-12-19-10-2-1-3-11-19/h5-8H,1-4,9-13H2,(H,18,20)
Standard InChI Key: DOMQEJAUBXIDNR-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: 402.28 | Molecular Weight (Monoisotopic): 402.0804 | AlogP: 2.66 | #Rotatable Bonds: 7 |
| Polar Surface Area: 41.57 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.21 | CX LogP: 2.57 | CX LogD: 0.76 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.56 | Np Likeness Score: -1.90 |
| 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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