N1-(6-Deoxy-1,2:3,4-di-O-isopropylidene-alpha-D-galactopyranose)-6-(N7-(2,4,5-triphenyl-1H-imidazol-1-yl)heptan-1-amine)

ID: ALA4541277

PubChem CID: 155551039

Max Phase: Preclinical

Molecular Formula: C40H49N3O5

Molecular Weight: 651.85

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC1(C)O[C@H]2[C@@H](O1)[C@@H](CNCCCCCCCn1c(-c3ccccc3)nc(-c3ccccc3)c1-c1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12

Standard InChI: InChI=1S/C40H49N3O5/c1-39(2)45-34-31(44-38-36(35(34)46-39)47-40(3,4)48-38)27-41-25-17-6-5-7-18-26-43-33(29-21-13-9-14-22-29)32(28-19-11-8-12-20-28)42-37(43)30-23-15-10-16-24-30/h8-16,19-24,31,34-36,38,41H,5-7,17-18,25-27H2,1-4H3/t31-,34+,35+,36-,38-/m1/s1

Standard InChI Key: FBOHJWWKNIZUBY-OJLGMGCESA-N

Molfile:

 
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M  END

Associated Targets(non-human)

Ache Acetylcholinesterase (1323 Activities)

Discover Target: Ache

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

Bche Butyrylcholinesterase (210 Activities)

Discover Target: Bche

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

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 651.85	Molecular Weight (Monoisotopic): 651.3672	AlogP: 7.82	#Rotatable Bonds: 13
Polar Surface Area: 76.00	Molecular Species: BASE	HBA: 8	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 8	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 9.91	CX LogP: 8.24	CX LogD: 5.80
Aromatic Rings: 4	Heavy Atoms: 48	QED Weighted: 0.15	Np Likeness Score: -0.16

References

1. Lopes JPB, Silva L, Ceschi MA, Lüdtke DS, Zimmer AR, Ruaro TC, Dantas RF, de Salles CMC, Silva-Jr FP, Senger MR, Barbosa G, Lima LM, Guedes IA, Dardenne LE.. (2019) Synthesis of new lophine-carbohydrate hybrids as cholinesterase inhibitors: cytotoxicity evaluation and molecular modeling., 10 (12): [PMID:32904099] [10.1039/C9MD00358D]

N1-(6-Deoxy-1,2:3,4-di-O-isopropylidene-alpha-D-galactopyranose)-6-(N7-(2,4,5-triphenyl-1H-imidazol-1-yl)heptan-1-amine)

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source