Nastorazepide - Moligand™, ≥98% , Antagonist of CCK 2 receptor, CAS No.209219-38-5, Antagonist of CCK 2 receptor

CAS: 209219-38-5 Cat. No.: N413682 Molecular Weight: 520.6

GRADE & PURITY Moligand™, ≥98%

Synonyms

A924416 | Q27089277 | D87151 | EX-A1929 | CHEBI:166857 | HY-138941 | NASTORAZEPIDE [INN] | R-(-)-Z-360 Free acid | GTPL907 | (R)-(-)-3-[3-(1-tert-butylcarbonylmethyl-2-oxo-5-cyclohexyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-3-yl)ureido]benzoic acid | NCG

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Nastorazepide (Z-360) is a selective, orally available antagonist of 1,5-benzodiazepine-derivative gastrin/cholecystokinin 2 (CCK-2) receptor with potential antineoplastic activity.

Specifications

Synonyms

A924416 | Q27089277 | D87151 | EX-A1929 | CHEBI:166857 | HY-138941 | NASTORAZEPIDE [INN] | R-(-)-Z-360 Free acid | GTPL907 | (R)-(-)-3-[3-(1-tert-butylcarbonylmethyl-2-oxo-5-cyclohexyl-1, 3, 4, 5-tetrahydro-2H-1, 5-benzodiazepin-3-yl)ureido]benzoic acid | NCG

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Nastorazepide (Z-360) is a selective, orally available antagonist of 1, 5-benzodiazepine-derivative gastrin/cholecystokinin 2 (CCK-2) receptor with potential antineoplastic activity.

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

ANTAGONIST

Mechanism of action

Antagonist of CCK 2 receptor

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C(=O)CN1C2=CC=CC=C2N(CC(C1=O)NC(=O)NC3=CC=CC(=C3)C(=O)O)C4CCCCC4
• IUPAC Name: 3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
• InChIKey: VIJCCFFEBCOOIE-JOCHJYFZSA-N
• INCHI: 1S/C29H36N4O5/c1-29(2,3)25(34)18-33-24-15-8-7-14-23(24)32(21-12-5-4-6-13-21)17-22(26(33)35)31-28(38)30-20-11-9-10-19(16-20)27(36)37/h7-11,14-16,21-22H,4-6,12-13,17-18H2,1-3H3,(H,36,37)(H2,30,31,38)/t22-/m1/s1
• Isomeric SMILES: CC(C)(C)C(=O)CN1C2=CC=CC=C2N(C[C@H](C1=O)NC(=O)NC3=CC=CC(=C3)C(=O)O)C4CCCCC4
• Molecular Weight: 520.6
• Reaxy-Rn: 25884504
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25884504&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodiazepines
• Alternative Parents: Alpha amino acids and derivatives N-phenylureas Benzoic acids Dialkylarylamines Benzoyl derivatives Cyclohexylamines 1,4-diazepines Tertiary carboxylic acid amides Lactams Ketones Amino acids Ureas Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodiazepine - Alpha-amino acid or derivatives - N-phenylurea - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Para-diazepine - Cyclohexylamine - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Tertiary amine - Urea - Lactam - Ketone - Amino acid or derivatives - Carboxamide group - Amino acid - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Amine - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms).
• 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)

CCKBR Tclin Gastrin/cholecystokinin type B receptor (1 Activities)

Discover Target: CCKBR

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO: 30 mg/mL (57.63 mM)
• Molecular Weight: 520.600 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 520.269 Da
• Monoisotopic Mass: 520.269 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 881.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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