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Compounds
ALA2323429

ID: ALA2323429

Max Phase: Preclinical

Molecular Formula: C28H52Cl2N4

Molecular Weight: 444.75

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: C[n+]1ccn(CCCCCCCCCCCCCCCCCCCCn2cc[n+](C)c2)c1.[Cl-].[Cl-]

Standard InChI: InChI=1S/C28H52N4.2ClH/c1-29-23-25-31(27-29)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-32-26-24-30(2)28-32;;/h23-28H,3-22H2,1-2H3;2*1H/q+2;;/p-2

Standard InChI Key: BIXOBMWWPHWEJF-UHFFFAOYSA-L

Associated Targets(Human)

Beta-1,4-galactosyltransferase 1 37 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase 703 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Protein O-linked-mannose beta-1,2-N-acetylglucosaminyltransferase 1 3 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

UDP-GlcNAc:betaGal beta-1,3-N-acetylglucosaminyltransferase 6 3 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Beta-1,3-galactosyl-O-glycosyl-glycoprotein beta-1,6-N-acetylglucosaminyltransferase 3 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Glycoprotein-N-acetylgalactosamine 3-beta-galactosyltransferase 1 3 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Beta-1,3-galactosyltransferase 1 5 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Beta-1,3-galactosyltransferase 5 26 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Beta-1,4-galactosyltransferase 1 61 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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: 444.75	Molecular Weight (Monoisotopic): 444.4181	AlogP: 6.66	#Rotatable Bonds: 21
Polar Surface Area: 17.62	Molecular Species: NEUTRAL	HBA: 2	HBD: 0
#RO5 Violations: 1	HBA (Lipinski): 4	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 1
CX Acidic pKa:	CX Basic pKa:	CX LogP: 0.58	CX LogD: 0.58
Aromatic Rings: 2	Heavy Atoms: 32	QED Weighted: 0.15	Np Likeness Score: -0.11

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):

Scientific Literature