triethylamine hemi(2-((1E,3E,5E)-5-(3-(6-(2-(2-(4-(3-(5-amino-2-(furan-2-yl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl)propyl)phenoxy)acetamido)ethylamino)-6-oxohexyl)-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)indolin-2-ylidene)penta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate)

ID: ALA4279740

PubChem CID: 145978972

Max Phase: Preclinical

Molecular Formula: C71H99N13O16S4

Molecular Weight: 1316.53

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)NCCNC(=O)COc2ccc(CCCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21.CCN(CC)CC.CCN(CC)CC

Standard InChI: InChI=1S/C59H69N11O16S4.2C6H15N/c1-58(2)45-36-42(89(79,80)81)23-25-47(45)67(30-12-34-87(73,74)75)50(58)16-6-4-7-17-51-59(3,46-37-43(90(82,83)84)24-26-48(46)68(51)31-13-35-88(76,77)78)27-9-5-8-18-52(71)61-28-29-62-53(72)39-86-41-21-19-40(20-22-41)14-10-32-69-55-44(38-63-69)56-64-54(49-15-11-33-85-49)66-70(56)57(60)65-55;2*1-4-7(5-2)6-3/h4,6-7,11,15-17,19-26,33,36-38H,5,8-10,12-14,18,27-32,34-35,39H2,1-3H3,(H7-,60,61,62,63,64,65,66,71,72,73,74,75,76,77,78,79,80,81,82,83,84);2*4-6H2,1-3H3

Standard InChI Key: OHOYTKFQDYJWBX-UHFFFAOYSA-N

Molfile:

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M  CHG  2  48  -1  65   1
M  END

Associated Targets(Human)

ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

Discover Target: ADORA3

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

ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

Discover Target: ADORA2A

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

ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

Discover Target: ADORA1

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

Associated Targets(non-human)

Adora3 Adenosine A3 receptor (257 Activities)

Discover Target: Adora3

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

Adora2a Adenosine A2a receptor (87 Activities)

Discover Target: Adora2a

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

Adora1 Adenosine A1 receptor (162 Activities)

Discover Target: Adora1

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: 1316.53	Molecular Weight (Monoisotopic): 1315.3807	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. Duroux R, Ciancetta A, Mannes P, Yu J, Boyapati S, Gizewski E, Yous S, Ciruela F, Auchampach JA, Gao ZG, Jacobson KA.. (2017) Bitopic fluorescent antagonists of the A2A adenosine receptor based on pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine functionalized congeners., 8 (8): [PMID:29250307] [10.1039/C7MD00247E]

Names and Identifiers

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source