| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2323438
Max Phase: Preclinical
Molecular Formula: C20H36Cl2N4
Molecular Weight: 332.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[n+]1ccn(CCCCCCCCCCCCn2cc[n+](C)c2)c1.[Cl-].[Cl-]
Standard InChI: InChI=1S/C20H36N4.2ClH/c1-21-15-17-23(19-21)13-11-9-7-5-3-4-6-8-10-12-14-24-18-16-22(2)20-24;;/h15-20H,3-14H2,1-2H3;2*1H/q+2;;/p-2
Standard InChI Key: NMTFXEUDAUHDPW-UHFFFAOYSA-L
Associated Targets(Human)
Beta-1,3-galactosyltransferase 5 26 Activities
Beta-1,4-galactosyltransferase 1 37 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 332.54 | Molecular Weight (Monoisotopic): 332.2929 | AlogP: 3.54 | #Rotatable Bonds: 13 |
| Polar Surface Area: 17.62 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -2.98 | CX LogD: -2.98 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.39 | Np Likeness Score: -0.15 |
References
| 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] |
Source
Source(1):