(3S,6R,31R)-50-((R)-2-((S)-2-amino-3-(4-hydroxyphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinolin-3-yl)-1-((S)-1-((S)-2-amino-3-(4-hydroxyphenyl)propanoyl)pyrrolidin-2-yl)-3-benzyl-6-(naphthalen-1-ylmethyl)-1,4,7,10,14,21,25,33,37,44,47,50-dodecaoxo-2,5,8,11,15,22,26,32,36,43,46,49-dodecaazapentacontane-31-carboxylic acid

ID: ALA4163178

PubChem CID: 145956549

Max Phase: Preclinical

Molecular Formula: C88H114N16O18

Molecular Weight: 1683.97

Molecule Type: Unknown

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)NCC(=O)NCCCCCC(=O)NCCC(=O)N[C@H](CCCCNC(=O)CCNC(=O)CCCCCNC(=O)CCNC(=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/C88H114N16O18/c89-67(48-58-30-34-64(105)35-31-58)86(119)103-47-17-27-72(103)85(118)102-70(50-57-18-4-1-5-19-57)83(116)101-71(51-62-24-16-23-60-20-10-11-25-66(60)62)82(115)98-54-80(113)96-45-39-77(110)91-41-13-2-6-28-74(107)94-44-38-76(109)92-43-15-12-26-69(88(121)122)100-78(111)40-46-95-75(108)29-7-3-14-42-93-79(112)53-97-81(114)55-99-84(117)73-52-61-21-8-9-22-63(61)56-104(73)87(120)68(90)49-59-32-36-65(106)37-33-59/h1,4-5,8-11,16,18-25,30-37,67-73,105-106H,2-3,6-7,12-15,17,26-29,38-56,89-90H2,(H,91,110)(H,92,109)(H,93,112)(H,94,107)(H,95,108)(H,96,113)(H,97,114)(H,98,115)(H,99,117)(H,100,111)(H,101,116)(H,102,118)(H,121,122)/t67-,68-,69+,70-,71+,72-,73+/m0/s1

Standard InChI Key: CLNBJAPGQALKME-NQWOLCANSA-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: 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: 1683.97	Molecular Weight (Monoisotopic): 1682.8497	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)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source