4-(4-Methoxyphenyl)-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile , CAS No.M668363

CAS: M668363 Cat. No.: M668363 Peso molecular: 282.4

Synonyms

NSC666323 | MLS000028095 | SMR000034696 | Oprea1_045352 | Oprea1_636639 | MLS002581203 | cid_657993 | BDBM42614 | HMS2326A09 | STL301074 | AKOS001146026 | CCG-114363 | NSC-666323 | 4-(4-methoxyphenyl)-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridin

Storage

Room temperature

Specifications

Sinónimos

NSC666323 | MLS000028095 | SMR000034696 | Oprea1_045352 | Oprea1_636639 | MLS002581203 | cid_657993 | BDBM42614 | HMS2326A09 | STL301074 | AKOS001146026 | CCG-114363 | NSC-666323 | 4-(4-methoxyphenyl)-2-sulfanylidene-1, 5, 6, 7-tetrahydrocyclopenta[b]pyridin

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 2.1

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)C2=C(C(=S)NC3=C2CCC3)C#N
• IUPAC Name: 4-(4-methoxyphenyl)-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile
• InChIKey: IVCIQZKVLKGZAG-UHFFFAOYSA-N
• INCHI: 1S/C16H14N2OS/c1-19-11-7-5-10(6-8-11)15-12-3-2-4-14(12)18-16(20)13(15)9-17/h5-8H,2-4H2,1H3,(H,18,20)
• Isómeros SMILES: COC1=CC=C(C=C1)C2=C(C(=S)NC3=C2CCC3)C#N
• Peso molecular: 282.4
• Reaxy-Rn: 6812519
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6812519&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Thiolactams Heteroaromatic compounds Nitriles Azacyclic compounds Organosulfur compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyridine - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thiolactam - Nitrile - Carbonitrile - Ether - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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

Objetivos asociados (humanos)

CUL4A Tchem Cullin-4A (2 Activities)

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

VDR Tclin Vitamin D receptor (26531 Activities)

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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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MAPK10 Tchem c-Jun N-terminal kinase 3 (3396 Activities)

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

PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

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POLK Tbio DNA polymerase kappa (8653 Activities)

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POLH Tchem DNA polymerase eta (21678 Activities)

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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RXFP1 Tchem Relaxin receptor 1 (6345 Activities)

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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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

GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

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

CUL1 Tbio Cullin-1 (10 Activities)

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CUL4B Tbio Cullin-4B (16 Activities)

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Objetivos asociados (no humanos)

ampC Beta-lactamase AmpC (62480 Activities)

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Cruzipain (33337 Activities)

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

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Npsr1 Neuropeptide S receptor (260 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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pfk 6-phospho-1-fructokinase (7870 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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ddn Putative uncharacterized protein (49 Activities)

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TGR Thioredoxin glutathione reductase (28579 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

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Impa1 Inositol monophosphatase 1 (16203 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 282.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 282.083 Da
• Monoisotopic Mass: 282.083 Da
• Topological Polar Surface Area: 77.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 544.000
• 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