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NCT-505 - 98%, high purity , CAS No.2231079-74-4

COA

Grade & Purity:

≥98%

Cas Number: 2231079-74-4
Molecular Weight: 521.61
PubChem CID: 134821685

In stock

Item Number

N646703

Grouped product items
SKU	Size	Availability	Price
N646703-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$238.90
N646703-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$500.90
N646703-10mg	10mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$820.90

View related series

Aldehyde Dehydrogenase (ALDH) (31) Lipid metabolism (1912) Metabolic Enzyme/Protease (4860)

Basic Description

Specifications & Purity	≥98%
Biochemical and Physiological Mechanisms	NCT-505 is a potent and selective aldehyde dehydrogenase (ALDH1A1) inhibitor, with an IC 50 of 7 nM, and weakly inhibits hALDH1A2, hALDH1A3, hALDH2, hALDH3A1 ( IC 50 s, >57, 22.8, 20.1, >57 μM).
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	NCT-505 is a potent and selective aldehyde dehydrogenase (ALDH1A1) inhibitor, with an IC 50 of 7 nM, and weakly inhibits hALDH1A2, hALDH1A3, hALDH2, hALDH3A1 ( IC 50 s, >57, 22.8, 20.1, >57 μM). In Vitro NCT-505 (Compound 86) is a potent and selective aldehyde dehydrogenase (ALDH1A1) inhibitor, with an IC 50 of 7 nM, and weakly inhibits hALDH1A2, hALDH1A3, hALDH2, hALDH3A1 (IC 50 s, >57, 22.8, 20.1, >57 μM). NCT-505 has no obvious inhibitory effec on 5-hydroxyprostaglandin dehydrogenase (HPGD) and type-4 hydroxysteroid dehydrogenase (HSD17β4) (IC 50 , >57 μM). Moreover, NCT-505 shows potent cellular activities, reducing the viability of OV-90 cells with an EC 50 of 2.10-3.92 μM. NCT-505 is also cytotoxic to SKOV-3-TR cells, with IC 50 s of 1, 3, 10, 20, 30 μM, respectively, in the titration assay. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Form:Solid IC50& Target:IC50: 7 nM (ALDH1A1), >57 μM (hALDH1A2), 22.8 μM (hALDH1A3), 20.1 μM (hALDH2), >57 μM (hALDH3A1)

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Quinolines and derivatives
    - Subclass Quinoline carboxamides

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Quinolines and derivatives
Subclass	Quinoline carboxamides
Intermediate Tree Nodes	Not available
Direct Parent	Quinoline-3-carboxamides
Alternative Parents	Phenylpiperidines Haloquinolines 4-aminoquinolines Pyridinecarboxylic acids and derivatives Dialkylarylamines Aralkylamines Aminopyridines and derivatives Piperazines Organosulfonamides Organic sulfonamides Benzene and substituted derivatives Aryl fluorides Vinylogous amides Tertiary carboxylic acid amides Sulfonyls Heteroaromatic compounds Amino acids and derivatives Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Quinoline-3-carboxamide - Phenylpiperidine - 4-aminoquinoline - Haloquinoline - Aminoquinoline - Pyridine carboxylic acid or derivatives - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aralkylamine - Aminopyridine - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid amide - Pyridine - Piperidine - Piperazine - 1,4-diazinane - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary amine - Carboxamide group - Amino acid or derivatives - Azacycle - Nitrile - Carbonitrile - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as quinoline-3-carboxamides. These are quinolines in which the quinoline ring system is substituted by one carboxamide group at the 3-position.
External Descriptors	Not available
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)

ALDH1A1 Tchem Retinal dehydrogenase 1 (10 Activities)

Discover Target: ALDH1A1

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

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)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

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

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile
INCHI	InChI=1S/C27H28FN5O3S/c1-37(35,36)33-15-13-32(14-16-33)26(34)23-18-30-24-8-7-21(28)17-22(24)25(23)31-11-9-27(19-29,10-12-31)20-5-3-2-4-6-20/h2-8,17-18H,9-16H2,1H3
InChIKey	XMNLWOQHMQRHDV-UHFFFAOYSA-N
Smiles	CS(=O)(=O)N1CCN(CC1)C(=O)C2=CN=C3C=CC(=CC3=C2N4CCC(CC4)(C#N)C5=CC=CC=C5)F
Isomeric SMILES	CS(=O)(=O)N1CCN(CC1)C(=O)C2=CN=C3C=CC(=CC3=C2N4CCC(CC4)(C#N)C5=CC=CC=C5)F
PubChem CID	134821685
Molecular Weight	521.61

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Solubility	DMSO : 100 mg/mL (191.71 mM; Need ultrasonic)
Molecular Weight	521.600 g/mol
XLogP3	2.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	521.19 Da
Monoisotopic Mass	521.19 Da
Topological Polar Surface Area	106.000 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	972.000
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

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