(3S,6R,20R)-20-(4-(2-((R)-2-((S)-2-amino-3-(4-hydroxyphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamido)acetamido)butanamido)-1-((S)-1-((S)-2-amino-3-(4-hydroxyphenyl)propanoyl)pyrrolidin-2-yl)-3-benzyl-6-(naphthalen-1-ylmethyl)-1,4,7,10,14-pentaoxo-2,5,8,11,15-pentaazahenicosan-21-oic acid

ID: ALA4167726

PubChem CID: 145952964

Max Phase: Preclinical

Molecular Formula: C72H86N12O14

Molecular Weight: 1343.55

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)NCCCC(=O)N[C@H](CCCCNC(=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/C72H86N12O14/c73-55(37-46-24-28-52(85)29-25-46)70(95)83-36-12-22-60(83)69(94)82-58(39-45-13-2-1-3-14-45)67(92)81-59(40-50-19-10-18-48-15-6-7-20-54(48)50)66(91)78-42-65(90)77-35-32-62(87)75-33-9-8-21-57(72(97)98)80-63(88)23-11-34-76-64(89)43-79-68(93)61-41-49-16-4-5-17-51(49)44-84(61)71(96)56(74)38-47-26-30-53(86)31-27-47/h1-7,10,13-20,24-31,55-61,85-86H,8-9,11-12,21-23,32-44,73-74H2,(H,75,87)(H,76,89)(H,77,90)(H,78,91)(H,79,93)(H,80,88)(H,81,92)(H,82,94)(H,97,98)/t55-,56-,57+,58-,59+,60-,61+/m0/s1

Standard InChI Key: UDBIJPQSZFDBEE-YBIRDAGESA-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: 1343.55	Molecular Weight (Monoisotopic): 1342.6386	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