CAY10594 - Moligand™,≥98% , CAS No.1130067-34-3

CAS: 1130067-34-3 Cat. No.: C331610 Molecular Weight: 428.53

GRADE & PURITY Moligand™, ≥98%

Synonyms

BCP30751 | SR-01000928454 | BDBM50278167 | SCHEMBL10311310 | AKOS028114472 | N-[2-(4-Oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]naphthalene-2-carboxamide | AS-55973 | CHEBI:95023 | EX-A3212 | Q27166784 | HMS3648I04 | N-(2-(4-Oxo-1-phenyl-1,3,8-tr

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

CAY10594 is a Phospholipase D (PLD) inhibitor. PLD is an enzyme that cleaves the head group from phospholipids, producing the second messenger phosphatidic acid. Two mammalian isoforms of PLD (PLD1 and PLD2) have been identified, with multiple splice variants of each. Although the two isoforms share functional and structural features, they are regulated differently and apparently serve distinct biological roles. CAY10594 is a potent PC-PLD2 inhibitor|in vitro|(IC|50|= 140 nM). It also inhibits PC-PLD1 at higher concentrations (IC|50|= 5.1 μM). CAY10594 strongly inhibits the invasive migration of breast cancer cells in transwell assays, suggesting that PLD might be a useful target in blocking tumor cell invasion.

Specifications

Synonyms

BCP30751 | SR-01000928454 | BDBM50278167 | SCHEMBL10311310 | AKOS028114472 | N-[2-(4-Oxo-1-phenyl-1, 3, 8-triazaspiro[4.5]decan-8-yl)ethyl]naphthalene-2-carboxamide | AS-55973 | CHEBI:95023 | EX-A3212 | Q27166784 | HMS3648I04 | N-(2-(4-Oxo-1-phenyl-1, 3, 8-tr

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

Purity

≥98%

Product Properties

• pKa: pKa: 9.19 (Predicted)

Names and Identifiers

• Canonical Smiles: C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCNC(=O)C4=CC5=CC=CC=C5C=C4
• IUPAC Name: N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]naphthalene-2-carboxamide
• InChIKey: FAIFAFUXFFWVNQ-UHFFFAOYSA-N
• INCHI: 1S/C26H28N4O2/c31-24(22-11-10-20-6-4-5-7-21(20)18-22)27-14-17-29-15-12-26(13-16-29)25(32)28-19-30(26)23-8-2-1-3-9-23/h1-11,18H,12-17,19H2,(H,27,31)(H,28,32)
• Isomeric SMILES: C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCNC(=O)C4=CC5=CC=CC=C5C=C4
• Molecular Weight: 428.53
• Reaxy-Rn: 19659944
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19659944&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxamides
• Alternative Parents: Phenylimidazolidines Azaspirodecane derivatives Alpha amino acids and derivatives Dialkylarylamines Aniline and substituted anilines Piperidines Imidazolidinones Trialkylamines Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-naphthalenecarboxamide - Phenylimidazolidine - Alpha-amino acid or derivatives - Azaspirodecane - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Imidazolidinone - Piperidine - Imidazolidine - Amino acid or derivatives - Carboxamide group - Lactam - Tertiary aliphatic amine - Secondary carboxylic acid amide - Tertiary amine - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenecarboxamides. These are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.
• 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)

PLD1 Tchem Phospholipase D1 (3 Activities)

Discover Target: PLD1

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

PLD2 Tchem Phospholipase D2 (4 Activities)

Discover Target: PLD2

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

PLD1 Tchem Phospholipase D1 (469 Activities)

Discover Target: PLD1

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

PLD2 Tchem Phospholipase D2 (437 Activities)

Discover Target: PLD2

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO (~20 mg/ml), DMF (~20 mg/ml), and 1:1 solution of DMSO: PBS (pH 7.2) (~0.5 mg/ml).
• Refractive Index: n20D1.69 (Predicted)
• Boil Point(°C): ~756.6° C at 760 mmHg (Predicted)
• Molecular Weight: 428.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 428.221 Da
• Monoisotopic Mass: 428.221 Da
• Topological Polar Surface Area: 64.700 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 669.000
• 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