ID: ALA2323437
Chembl Id: CHEMBL2323437
PubChem CID: 71525147
Max Phase: Preclinical
Molecular Formula: C19H34Cl2N4
Molecular Weight: 318.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[n+]1ccn(CCCCCCCCCCCn2cc[n+](C)c2)c1.[Cl-].[Cl-]
Standard InChI: InChI=1S/C19H34N4.2ClH/c1-20-14-16-22(18-20)12-10-8-6-4-3-5-7-9-11-13-23-17-15-21(2)19-23;;/h14-19H,3-13H2,1-2H3;2*1H/q+2;;/p-2
Standard InChI Key: YUNHUTDSJXOXFR-UHFFFAOYSA-L
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 318.51 | Molecular Weight (Monoisotopic): 318.2772 | AlogP: 3.15 | #Rotatable Bonds: 12 |
| Polar Surface Area: 17.62 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -3.42 | CX LogD: -3.42 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.42 | Np Likeness Score: -0.16 |
| 1. Gao Y, Vlahakis JZ, Szarek WA, Brockhausen I.. (2013) Selective inhibition of glycosyltransferases by bivalent imidazolium salts., 21 (5): [PMID:23375091] [10.1016/j.bmc.2012.12.034] |
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