AT-076 - Moligand™ , Antagonist of δ receptor;Antagonist of κ receptor;Antagonist of μ receptor;Antagonist of NOP receptor, CAS No.A607788, Antagonist of δ receptor;Antagonist of κ receptor;Antagonist of μ receptor;Antagonist of NOP receptor

CAS: A607788 Cat. No.: A607788 PubChem CID: 91938095

GRADE & PURITY Moligand™

Synonyms

AT-076|NT43S9BKJ2|1657028-64-2|UNII-NT43S9BKJ2|(3R)-1,2,3,4-Tetrahydro-7-hydroxy-N-((1S)-1-((4-(3-hydroxyphenyl)-1-piperidinyl)methyl)-2-methylpropyl)-3-isoquinolinecarboxamide|3-Isoquinolinecarboxamide, 1,2,3,4-tetrahydro-7-hydroxy-N-((1S)-1-((4-(3-hydro

Storage

Room temperature

Specifications

Synonyms

AT-076 | NT43S9BKJ2 | 1657028-64-2 | UNII-NT43S9BKJ2 | (3R)-1, 2, 3, 4-Tetrahydro-7-hydroxy-N-((1S)-1-((4-(3-hydroxyphenyl)-1-piperidinyl)methyl)-2-methylpropyl)-3-isoquinolinecarboxamide | 3-Isoquinolinecarboxamide, 1, 2, 3, 4-tetrahydro-7-hydroxy-N-((1S)-1-((4-(3-hydro

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of δ receptor;Antagonist of κ receptor;Antagonist of μ receptor;Antagonist of NOP receptor

Names and Identifiers

• Canonical Smiles: Oc1ccc2c(c1)CN[C@H](C2)C(=O)N[C@@H](C(C)C)CN1CCC(CC1)c1cccc(c1)O
• IUPAC Name: (3R)-7-hydroxy-N-[(2S)-1-[4-(3-hydroxyphenyl)piperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• InChIKey: LGYDWJJZDCXEOV-JWQCQUIFSA-N
• INCHI: 1S/C26H35N3O3/c1-17(2)25(16-29-10-8-18(9-11-29)19-4-3-5-22(30)12-19)28-26(32)24-14-20-6-7-23(31)13-21(20)15-27-24/h3-7,12-13,17-18,24-25,27,30-31H,8-11,14-16H2,1-2H3,(H,28,32)/t24-,25-/m1/s1
• Isomeric SMILES: CC(C)[C@@H](CN1CCC(CC1)C2=CC(=CC=C2)O)NC(=O)[C@H]3CC4=C(CN3)C=C(C=C4)O
• PubChem CID: 91938095

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Alpha amino acid amides Tetrahydroisoquinolines Aralkylamines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Trialkylamines Secondary carboxylic acid amides Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Phenylpiperidine - Alpha-amino acid or derivatives - Tetrahydroisoquinoline - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Phenol - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Secondary aliphatic amine - Secondary amine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Amine - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (1 Activities)

Discover Target: KCNH2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

OPRD1 Tclin Delta-type opioid receptor (1 Activities)

Discover Target: OPRD1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

OPRK1 Tclin Kappa-type opioid receptor (1 Activities)

Discover Target: OPRK1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

OPRL1 Tchem Nociceptin receptor (1 Activities)

Discover Target: OPRL1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

OPRM1 Tclin Mu-type opioid receptor (1 Activities)

Discover Target: OPRM1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

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

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

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

Mechanisms of Action