| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3217238
Max Phase: Preclinical
Molecular Formula: C22H40Cl2N4
Molecular Weight: 358.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.c1cn(CCCCCCCCCCCCCCCCn2ccnc2)cn1
Standard InChI: InChI=1S/C22H38N4.2ClH/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;2*1H
Standard InChI Key: PSHQZPXDVQGOMS-UHFFFAOYSA-N
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: 358.57 | Molecular Weight (Monoisotopic): 358.3096 | AlogP: 6.24 | #Rotatable Bonds: 17 |
| Polar Surface Area: 35.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #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 |
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] |
| 2. Crandall IE, Zhao B, Vlahakis JZ, Szarek WA.. (2013) The interaction of imidazole-, imidazolium-, and tetrazolium-containing compounds with DNA., 23 (5): [PMID:23375791] [10.1016/j.bmcl.2012.11.106] |
Source
Source(1):