VTP-27999 , CAS No.942142-51-0

CAS: 942142-51-0 Cat. No.: V127935 분자식: C₂₆H₄₁ClN₄O₅ 분자량: 525.08 PubChem CID: 16126898

Synonyms

EX-A1756 | AKOS016005345 | Methyl (2-((R)-(3-chlorophenyl)((R)-1-(((S)-2-(methylamino)-3-((R)-tetrahydro-2H-pyran-3-yl)propyl)carbamoyl)piperidin-3-yl)methoxy)ethyl)carbamate | Methyl (2-{(R)-(3-Chlorophenyl)[(3r)-1-({(2s)-2-(Methylamino)-3-[(3r)-Tetrahyd

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

EX-A1756 | AKOS016005345 | Methyl (2-((R)-(3-chlorophenyl)((R)-1-(((S)-2-(methylamino)-3-((R)-tetrahydro-2H-pyran-3-yl)propyl)carbamoyl)piperidin-3-yl)methoxy)ethyl)carbamate | Methyl (2-{(R)-(3-Chlorophenyl)[(3r)-1-({(2s)-2-(Methylamino)-3-[(3r)-Tetrahyd

생화학 및 생리적 메커니즘

VTP-27999 is an Alkyl Amine Renin Inhibitor. VTP-27999 is useful for Hypertension and End-Organ Diseases .

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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이름과 식별자

• 정식 스마일: CNC(CC1CCCOC1)CNC(=O)N2CCCC(C2)C(C3=CC(=CC=C3)Cl)OCCNC(=O)OC
• IUPAC Name: methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• InChIKey: NXWASIVXQMMPLM-ZXMXYHOLSA-N
• INCHI: 1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1
• 이성체 SMILES: CN[C@@H](C[C@H]1CCCOC1)CNC(=O)N2CCC[C@H](C2)[C@H](C3=CC(=CC=C3)Cl)OCCNC(=O)OC
• PubChem CID: 16126898
• 분자량: 525.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxamides
• Alternative Parents: Benzylethers Chlorobenzenes Oxanes Aryl chlorides Methylcarbamates Ureas Oxacyclic compounds Dialkylamines Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylether - 1-piperidinecarboxamide - Piperidinecarboxamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Oxane - Benzenoid - Carbamic acid ester - Methylcarbamate - Urea - Oxacycle - Azacycle - Secondary amine - Dialkyl ether - Secondary aliphatic amine - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Amine - Organic nitrogen compound - Carbonyl group - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as piperidinecarboxamides. These are compounds containing a piperidine ring substituted with a carboxamide functional 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

관련 대상(인간)

REN Tclin Renin (4 Activities)

Discover Target: REN

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

CTSD Tchem Cathepsin D (3201 Activities)

Discover Target: CTSD

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

REN Tclin Renin (5251 Activities)

Discover Target: REN

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

CTSE Tchem Cathepsin E (189 Activities)

Discover Target: CTSE

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

BACE1 Tchem Beta-secretase 1 (15641 Activities)

Discover Target: BACE1

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

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Salmonella typhimurium (15756 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

L5178Y (1809 Activities)

Explore this target

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

Plasma (328 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO
• 분자량: 525.100 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 12
• Exact Mass: 524.277 Da
• Monoisotopic Mass: 524.277 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 672.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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

자주 묻는 질문

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 942142-51-0, the molecular formula is C26H41ClN4O5, and the molecular weight is 525.08 g/mol. InChIKey NXWASIVXQMMPLM-ZXMXYHOLSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.