AZD8329 - Moligand™, ≥98% , Inhibitor of hydroxysteroid 11-beta dehydrogenase 1, CAS No.1048668-70-7, Inhibitor of hydroxysteroid 11-beta dehydrogenase 1

CAS: 1048668-70-7 Cat. No.: A607888 Molecular Weight: 421.53 PubChem CID: 25006684

GRADE & PURITY Moligand™, ≥98%

Synonyms

4-(4-((1r,3r,5r,7r)-adamantan-2-ylcarbamoyl)-5-(tert-butyl)-1H-pyrazol-1-yl)benzoic acid | AZD 8329 [WHO-DD] | 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl] benzoic acid | XWBXJBSVYVJAMZ-UHFFFAOYSA-N | SCHEMBL617351 | BDBM50399335 | 1048668-70-7

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

AZD8329 is a potent 11β-Hydroxysteroid dehydrogenase type 1 (11β-HSD1) inhibitor with an IC50 of 9 nM for human 11β-HSD1, displays excellent selectivity versus 11β-HSD2, 17β-HSD1 and 17β-HSD3.

Specifications

Synonyms

4-(4-((1r, 3r, 5r, 7r)-adamantan-2-ylcarbamoyl)-5-(tert-butyl)-1H-pyrazol-1-yl)benzoic acid | AZD 8329 [WHO-DD] | 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl] benzoic acid | XWBXJBSVYVJAMZ-UHFFFAOYSA-N | SCHEMBL617351 | BDBM50399335 | 1048668-70-7

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of hydroxysteroid 11-beta dehydrogenase 1

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528763230
• Canonical Smiles: CC(C)(C)C1=C(C=NN1C2=CC=C(C=C2)C(=O)O)C(=O)NC3C4CC5CC(C4)CC3C5
• IUPAC Name: 4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]benzoic acid
• InChIKey: XWBXJBSVYVJAMZ-UHFFFAOYSA-N
• INCHI: 1S/C25H31N3O3/c1-25(2,3)22-20(13-26-28(22)19-6-4-16(5-7-19)24(30)31)23(29)27-21-17-9-14-8-15(11-17)12-18(21)10-14/h4-7,13-15,17-18,21H,8-12H2,1-3H3,(H,27,29)(H,30,31)
• Isomeric SMILES: CC(C)(C)C1=C(C=NN1C2=CC=C(C=C2)C(=O)O)C(=O)NC3C4CC5CC(C4)CC3C5
• Alternate CAS: 1048668-70-7
• PubChem CID: 25006684
• MeSH Entry Terms: 4-(4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl)benzoic acid;4-(4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl)benzoic acid;AZD8329
• Molecular Weight: 421.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Benzoic acids Pyrazole-4-carboxamides Benzoyl derivatives Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Benzoic acid or derivatives - Benzoic acid - Pyrazole-4-carboxamide - Benzoyl - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole 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)

HSD11B1 Tclin Corticosteroid 11-beta-dehydrogenase isozyme 1 (3 Activities)

Discover Target: HSD11B1

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

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

NR3C2 Tclin Mineralocorticoid receptor (2134 Activities)

Discover Target: NR3C2

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

HSD17B3 Tchem Estradiol 17-beta-dehydrogenase 3 (821 Activities)

Discover Target: HSD17B3

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

HSD17B1 Tchem Estradiol 17-beta-dehydrogenase 1 (2224 Activities)

Discover Target: HSD17B1

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Liver microsomes (16955 Activities)

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

Associated Targets(non-human)

Hsd11b1 11-beta-hydroxysteroid dehydrogenase 1 (202 Activities)

Discover Target: Hsd11b1

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

Hsd11b2 11-beta-hydroxysteroid dehydrogenase 2 (82 Activities)

Discover Target: Hsd11b2

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

Salmonella typhimurium (15756 Activities)

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

Cavia porcellus (23802 Activities)

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

Canis familiaris (36305 Activities)

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

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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

L5178Y (1809 Activities)

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

MDCK (10148 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 421.500 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 421.237 Da
• Monoisotopic Mass: 421.237 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 681.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1