(3S,6R,16R)-16-(5-(2-((R)-2-((S)-2-amino-3-(4-hydroxyphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamido)acetamido)pentanamido)-1-((S)-1-((S)-2-amino-3-(4-hydroxyphenyl)propanoyl)pyrrolidin-2-yl)-3-benzyl-6-(naphthalen-1-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazaheptadecan-17-oic acid

ID: ALA4174926

PubChem CID: 145952136

Max Phase: Preclinical

Molecular Formula: C70H83N11O13

Molecular Weight: 1286.50

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCCCCC(=O)N[C@H](CCCCNC(=O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O

Standard InChI: InChI=1S/C70H83N11O13/c71-54(36-45-25-29-51(82)30-26-45)68(91)80-35-13-23-59(80)67(90)79-57(38-44-14-2-1-3-15-44)65(88)78-58(39-49-20-12-19-47-16-6-7-21-53(47)49)64(87)75-41-62(85)73-33-10-8-22-56(70(93)94)77-61(84)24-9-11-34-74-63(86)42-76-66(89)60-40-48-17-4-5-18-50(48)43-81(60)69(92)55(72)37-46-27-31-52(83)32-28-46/h1-7,12,14-21,25-32,54-60,82-83H,8-11,13,22-24,33-43,71-72H2,(H,73,85)(H,74,86)(H,75,87)(H,76,89)(H,77,84)(H,78,88)(H,79,90)(H,93,94)/t54-,55-,56+,57-,58+,59-,60+/m0/s1

Standard InChI Key: RQGGFOMVIRTVLQ-HJTYUDIQSA-N

Molfile:

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M  END

Associated Targets(Human)

OPRD1 Tclin Opioid receptors; mu & delta (1530 Activities)

Discover Target: OPRD1

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

OPRD1 Tclin Delta opioid receptor (15096 Activities)

Discover Target: OPRD1

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

OPRM1 Tclin Mu opioid receptor (19785 Activities)

Discover Target: OPRM1

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: 1286.50	Molecular Weight (Monoisotopic): 1285.6172	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. Olson KM, Keresztes A, Tashiro JK, Daconta LV, Hruby VJ, Streicher JM.. (2018) Synthesis and Evaluation of a Novel Bivalent Selective Antagonist for the Mu-Delta Opioid Receptor Heterodimer that Reduces Morphine Withdrawal in Mice., 61 (14): [PMID:29939746] [10.1021/acs.jmedchem.8b00403]

(3S,6R,16R)-16-(5-(2-((R)-2-((S)-2-amino-3-(4-hydroxyphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamido)acetamido)pentanamido)-1-((S)-1-((S)-2-amino-3-(4-hydroxyphenyl)propanoyl)pyrrolidin-2-yl)-3-benzyl-6-(naphthalen-1-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazaheptadecan-17-oic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source