| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1923939
Max Phase: Preclinical
Molecular Formula: C18H31ClN4
Molecular Weight: 302.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.c1cn(CCCCCCCCCCCCn2ccnc2)cn1
Standard InChI: InChI=1S/C18H30N4.ClH/c1(3-5-7-9-13-21-15-11-19-17-21)2-4-6-8-10-14-22-16-12-20-18-22;/h11-12,15-18H,1-10,13-14H2;1H
Standard InChI Key: QYURUVXQLMPUGW-UHFFFAOYSA-N
Associated Targets(Human)
Beta-1,3-galactosyltransferase 5 26 Activities
Beta-1,4-galactosyltransferase 1 37 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 302.47 | Molecular Weight (Monoisotopic): 302.2470 | AlogP: 4.68 | #Rotatable Bonds: 13 |
| Polar Surface Area: 35.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.84 | CX LogP: 4.12 | CX LogD: 4.04 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.50 | Np Likeness Score: -0.71 |
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):