3-(3-(1-(2-Allylphenoxy)-2-hydroxy-20-oxo-7,10,13,16-tetraoxa-4,19-diazapentacosan-25-yl)-2-((1E,3E)-5-((E)-3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indolin-2-ylidene)penta-1,3-dien-1-yl)-3-methyl-5-sulfo-3H-indol-1-ium-1-yl)propane-1-sulfonate

ID: ALA4527905

PubChem CID: 155545397

Max Phase: Preclinical

Molecular Formula: C58H82N4O19S4

Molecular Weight: 1267.57

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: C=CCc1ccccc1OCC(O)CNCCOCCOCCOCCOCCNC(=O)CCCCCC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21

Standard InChI: InChI=1S/C58H82N4O19S4/c1-5-16-45-17-11-12-18-53(45)81-44-46(63)43-59-27-31-77-33-35-79-37-38-80-36-34-78-32-28-60-56(64)21-10-7-13-26-58(4)50-42-48(85(74,75)76)23-25-52(50)62(30-15-40-83(68,69)70)55(58)20-9-6-8-19-54-57(2,3)49-41-47(84(71,72)73)22-24-51(49)61(54)29-14-39-82(65,66)67/h5-6,8-9,11-12,17-20,22-25,41-42,46,59,63H,1,7,10,13-16,21,26-40,43-44H2,2-4H3,(H4-,60,64,65,66,67,68,69,70,71,72,73,74,75,76)

Standard InChI Key: NTXACQPGPUKHBT-UHFFFAOYSA-N

Molfile:

 
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M  CHG  2  73   1  83  -1
M  END

Associated Targets(Human)

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

Discover Target: ADRB2

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

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

Discover Target: HTR1A

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: 1267.57	Molecular Weight (Monoisotopic): 1266.4456	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Richardson PL, Marin VL, Koeniger SL, Baranczak A, Wilsbacher JL, Kovar PJ, Bacon-Trusk PE, Cheng M, Hopkins TA, Haman ST, Vasudevan A.. (2019) Controlling cellular distribution of drugs with permeability modifying moieties., 10 (6): [PMID:31303996] [10.1039/C8MD00412A]

3-(3-(1-(2-Allylphenoxy)-2-hydroxy-20-oxo-7,10,13,16-tetraoxa-4,19-diazapentacosan-25-yl)-2-((1E,3E)-5-((E)-3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indolin-2-ylidene)penta-1,3-dien-1-yl)-3-methyl-5-sulfo-3H-indol-1-ium-1-yl)propane-1-sulfonate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source