CP105696 - Moligand™,≥98% , Antagonist of BLT 1 receptor, CAS No.158081-99-3, Antagonist of BLT 1 receptor

CAS: 158081-99-3 Cat. No.: C609562 Summenformel: C₂₈H₂₈O₄ Molekulargewicht: 428.52 EG-Nummer: 111-079-7 PubChem CID: 9867257

GRADE & PURITY Moligand™, ≥98%

Synonyms

CP105,696 | CP-105,696 | Z7354TW4BM | Tox21_300468 | NCGC00254407-01 | Cyclopentanecarboxylic acid, 1-(3-((1,1'-biphenyl)-4-ylmethyl)-3,4-dihydro-4-hydroxy-2H-1-benzopyran-7-yl)-, (3S-trans)- | UNII-Z7354TW4BM | GTPL3368 | SCHEMBL1898224 | CP-105,696, >=9

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

CP105,696 | CP-105,696 | Z7354TW4BM | Tox21_300468 | NCGC00254407-01 | Cyclopentanecarboxylic acid, 1-(3-((1,1'-biphenyl)-4-ylmethyl)-3,4-dihydro-4-hydroxy-2H-1-benzopyran-7-yl)-, (3S-trans)- | UNII-Z7354TW4BM | GTPL3368 | SCHEMBL1898224 | CP-105,696, >=9

Spezifikationen & Reinheit

Moligand™,≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

ANTAGONIST

Mechanismus der Wirkung

Antagonist of BLT 1 receptor

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: C1CCC(C1)(C2=CC3=C(C=C2)C(C(CO3)CC4=CC=C(C=C4)C5=CC=CC=C5)O)C(=O)O
• IUPAC Name: 1-[(3S,4R)-4-hydroxy-3-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-chromen-7-yl]cyclopentane-1-carboxylic acid
• InChIKey: KMNLXCBYBKHKSK-BKMJKUGQSA-N
• INCHI: 1S/C28H28O4/c29-26-22(16-19-8-10-21(11-9-19)20-6-2-1-3-7-20)18-32-25-17-23(12-13-24(25)26)28(27(30)31)14-4-5-15-28/h1-3,6-13,17,22,26,29H,4-5,14-16,18H2,(H,30,31)/t22-,26+/m0/s1
• Isomere SMILES: C1CCC(C1)(C2=CC3=C(C=C2)[C@@H]([C@H](CO3)CC4=CC=C(C=C4)C5=CC=CC=C5)O)C(=O)O
• PubChem CID: 9867257
• Molekulargewicht: 428.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Homoisoflavonoids
      • Subclass Homoisoflavans

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Homoisoflavonoids
• Subclass: Homoisoflavans
• Intermediate Tree Nodes: Not available
• Direct Parent: Homoisoflavans
• Alternative Parents: Biphenyls and derivatives 1-benzopyrans Alkyl aryl ethers Secondary alcohols Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Homoisoflavan - Biphenyl - Chromane - Benzopyran - 1-benzopyran - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Alcohol - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as homoisoflavans. These are homoisoflavonoids with a structure based on the chromane system. Chromone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran.
• 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

Zugehörige Ziele (menschlich)

LTB4R Tchem Leukotriene B4 receptor 1 (4 Activities)

Discover Target: LTB4R

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

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

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

LTB4R Tchem Leukotriene B4 receptor 1 (1083 Activities)

Discover Target: LTB4R

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

Homo sapiens (32628 Activities)

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

LTB4R2 Tchem Leukotriene B4 receptor (773 Activities)

Discover Target: LTB4R2

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

Zugehörige Ziele (nicht menschlich)

Cavia porcellus (23802 Activities)

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

Mus musculus (284745 Activities)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 428.500 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 428.199 Da
• Monoisotopic Mass: 428.199 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 627.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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