(3S,6R,22R)-22-(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)-1,4,7,10,16-pentaoxo-2,5,8,11,17-pentaazatricosan-23-oic acid

ID: ALA4159810

PubChem CID: 145958618

Max Phase: Preclinical

Molecular Formula: C75H92N12O14

Molecular Weight: 1385.63

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)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/C75H92N12O14/c76-58(40-49-28-32-55(88)33-29-49)73(98)86-39-15-25-63(86)72(97)85-61(42-48-16-2-1-3-17-48)70(95)84-62(43-53-22-14-21-51-18-6-7-23-57(51)53)69(94)81-45-67(92)79-37-12-9-26-65(90)78-36-11-8-24-60(75(100)101)83-66(91)27-10-13-38-80-68(93)46-82-71(96)64-44-52-19-4-5-20-54(52)47-87(64)74(99)59(77)41-50-30-34-56(89)35-31-50/h1-7,14,16-23,28-35,58-64,88-89H,8-13,15,24-27,36-47,76-77H2,(H,78,90)(H,79,92)(H,80,93)(H,81,94)(H,82,96)(H,83,91)(H,84,95)(H,85,97)(H,100,101)/t58-,59-,60+,61-,62+,63-,64+/m0/s1

Standard InChI Key: JQBYONWPMFMXHD-SFELZCCYSA-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

OPRK1 Tclin Kappa opioid receptor (16155 Activities)

Discover Target: OPRK1

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: 1385.63	Molecular Weight (Monoisotopic): 1384.6856	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]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source