ID: ALA1923946
Chembl Id: CHEMBL1923946
PubChem CID: 57394931
Max Phase: Preclinical
Molecular Formula: C22H38N4
Molecular Weight: 358.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1cn(CCCCCCCCCCCCCCCCn2ccnc2)cn1
Standard InChI: InChI=1S/C22H38N4/c1(3-5-7-9-11-13-17-25-19-15-23-21-25)2-4-6-8-10-12-14-18-26-20-16-24-22-26/h15-16,19-22H,1-14,17-18H2
Standard InChI Key: JXRJATDQMHMKBQ-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: 358.57 | Molecular Weight (Monoisotopic): 358.3096 | AlogP: 6.24 | #Rotatable Bonds: 17 |
| Polar Surface Area: 35.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.84 | CX LogP: 5.90 | CX LogD: 5.82 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.31 | Np Likeness Score: -0.60 |
| 1. Vlahakis JZ, Mitu S, Roman G, Patricia Rodriguez E, Crandall IE, Szarek WA.. (2011) The anti-malarial activity of bivalent imidazolium salts., 19 (21): [PMID:21944972] [10.1016/j.bmc.2011.06.002] |
| 2. Kocev A, Melamed J, Wang S, Kong X, Vlahakis JZ, Xu Y, Szarek WA, Brockhausen I.. (2020) Inhibition of bacterial growth and galactosyltransferase activity of WbwC by α, ω-bis(3-alkyl-1H-imidazolium)alkane salts: Effect of varying carbon content., 28 (11): [PMID:32312486] [10.1016/j.bmc.2020.115494] |
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