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Compounds
ALA1644296

5-((3aR,4S,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-(2-(2-(2-(2-((((2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)hexylidene)aminooxy)methyl)-5-(3-(trifluoromethyl)-3H-diazirin-3-yl)phenoxy)ethoxy)ethoxy)ethyl)pentanamide

ID: ALA1644296

Chembl Id: CHEMBL1644296

PubChem CID: 53316540

Max Phase: Preclinical

Molecular Formula: C37H55F3N6O16S

Molecular Weight: 928.93

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)NCCOCCOCCOc1cc(C2(C(F)(F)F)N=N2)ccc1CO/N=C/[C@@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO

Standard InChI: InChI=1S/C37H55F3N6O16S/c38-37(39,40)36(45-46-36)20-6-5-19(17-60-42-14-22(49)29(52)33(23(50)15-47)62-34-32(55)31(54)30(53)25(16-48)61-34)24(13-20)59-12-11-58-10-9-57-8-7-41-27(51)4-2-1-3-26-28-21(18-63-26)43-35(56)44-28/h5-6,13-14,21-23,25-26,28-34,47-50,52-55H,1-4,7-12,15-18H2,(H,41,51)(H2,43,44,56)/b42-14+/t21-,22-,23-,25-,26+,28-,29-,30+,31+,32-,33-,34+/m1/s1

Standard InChI Key: JSXZRYFYAYXCES-ZHWRMRGGSA-N

Alternative Forms

Parent:

ALA1644296
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[[(E)-[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxymethyl]-5-[3-(trifluoromethyl)diazirin-

Associated Targets(non-human)

LE1 Lectin (5 Activities)

Discover Target: LE1

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

Lectin (4 Activities)

Explore this target

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

Calculated Properties

Molecular Weight: 928.93	Molecular Weight (Monoisotopic): 928.3347	AlogP: -2.12	#Rotatable Bonds: 27
Polar Surface Area: 324.53	Molecular Species: NEUTRAL	HBA: 20	HBD: 11
#RO5 Violations: 3	HBA (Lipinski): 22	HBD (Lipinski): 11	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.06	CX Basic pKa: 1.57	CX LogP: -2.62	CX LogD: -2.62
Aromatic Rings: 1	Heavy Atoms: 63	QED Weighted: 0.02	Np Likeness Score: 0.33

References

1. Ohtsuka I, Sadakane Y, Higuchi M, Hada N, Hada J, Kakiuchi N, Sakushima A.. (2011) The effect of structural differences in the reducing terminus of sugars on the binding affinity of carbohydrates and proteins analyzed using photoaffinity labeling., 19 (2): [PMID:21211984] [10.1016/j.bmc.2010.11.067]

Source

Source(1):

Scientific Literature