5-{(2S,3S,4R,5R,6S)-3,4,5-Tris-benzyloxy-6-[2-(1H-indol-3-yl)-ethoxy]-tetrahydro-pyran-2-ylmethoxy}-pentylamine

ID: ALA29311

PubChem CID: 10770814

Max Phase: Preclinical

Molecular Formula: C42H50N2O6

Molecular Weight: 678.87

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: NCCCCCOC[C@@H]1O[C@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1

Standard InChI: InChI=1S/C42H50N2O6/c43-24-13-4-14-25-45-31-38-39(47-28-32-15-5-1-6-16-32)40(48-29-33-17-7-2-8-18-33)41(49-30-34-19-9-3-10-20-34)42(50-38)46-26-23-35-27-44-37-22-12-11-21-36(35)37/h1-3,5-12,15-22,27,38-42,44H,4,13-14,23-26,28-31,43H2/t38-,39-,40+,41+,42-/m0/s1

Standard InChI Key: XESWSTANEUBVSE-VMHWWVBCSA-N

Molfile:

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M  END

Associated Targets(Human)

SSTR1 Tclin Somatostatin receptor 1 (861 Activities)

Discover Target: SSTR1

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

SSTR2 Tclin Somatostatin receptor 2 (1526 Activities)

Discover Target: SSTR2

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

SSTR3 Tclin Somatostatin receptor 3 (1562 Activities)

Discover Target: SSTR3

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

SSTR4 Tclin Somatostatin receptor 4 (1125 Activities)

Discover Target: SSTR4

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

SSTR5 Tclin Somatostatin receptor 5 (1477 Activities)

Discover Target: SSTR5

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: Small molecule	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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 678.87	Molecular Weight (Monoisotopic): 678.3669	AlogP: 7.35	#Rotatable Bonds: 20
Polar Surface Area: 97.19	Molecular Species: BASE	HBA: 7	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 8	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 10.21	CX LogP: 7.79	CX LogD: 5.19
Aromatic Rings: 5	Heavy Atoms: 50	QED Weighted: 0.08	Np Likeness Score: 0.45

References

1. Hirschmann R, Hynes J, Cichy-Knight MA, van Rijn RD, Sprengeler PA, Spoors PG, Shakespeare WC, Pietranico-Cole S, Barbosa J, Liu J, Yao W, Rohrer S, Smith AB.. (1998) Modulation of receptor and receptor subtype affinities using diastereomeric and enantiomeric monosaccharide scaffolds as a means to structural and biological diversity. A new route to ether synthesis., 41 (9): [PMID:9554871] [10.1021/jm9800346]

5-{(2S,3S,4R,5R,6S)-3,4,5-Tris-benzyloxy-6-[2-(1H-indol-3-yl)-ethoxy]-tetrahydro-pyran-2-ylmethoxy}-pentylamine

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source