BMS 214662 - Moligand™ , Inhibitor of farnesyltransferase; CAAX box; beta, CAS No.195987-41-8, Inhibitor of farnesyltransferase; CAAX box; beta

CAS: 195987-41-8 Cat. No.: B345015 分子式: C₂₅H₂₃N₅O₂S₂ 分子量: 489.61

GRADE & PURITY Moligand™

Synonyms

BMS214662 | BMS-214662 | CHEBI:167655 | BMS 214662 [WHO-DD] | DTXSID20173260 | DL-3-Amino-3-(3,4-dimethoxy-phenyl)propionic acid | BMV | 1H-1,4-BENZODIAZEPINE-7-CARBONITRILE, 2,3,4,5-TETRAHYDRO-1-(1H-IMIDAZOL-4-YLMETHYL)-3-(PHENYLMETHYL)-4-(2-THIENYLSULFO

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

BMS214662 | BMS-214662 | CHEBI:167655 | BMS 214662 [WHO-DD] | DTXSID20173260 | DL-3-Amino-3-(3,4-dimethoxy-phenyl)propionic acid | BMV | 1H-1,4-BENZODIAZEPINE-7-CARBONITRILE, 2,3,4,5-TETRAHYDRO-1-(1H-IMIDAZOL-4-YLMETHYL)-3-(PHENYLMETHYL)-4-(2-THIENYLSULFO

仕様と純度

Moligand™

保管条件

Room temperature

入荷

Normal

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Inhibitor of farnesyltransferase; CAAX box; beta

名前と識別子

• カノニカル・スマイル: C1C(N(CC2=C(N1CC3=CN=CN3)C=CC(=C2)C#N)S(=O)(=O)C4=CC=CS4)CC5=CC=CC=C5
• IUPAC Name: (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
• InChIKey: OLCWFLWEHWLBTO-HSZRJFAPSA-N
• INCHI: 1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1
• 異性体SMILES: C1[C@H](N(CC2=C(N1CC3=CN=CN3)C=CC(=C2)C#N)S(=O)(=O)C4=CC=CS4)CC5=CC=CC=C5
• 分子量: 489.61
• Reaxy-Rn: 10120361
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10120361&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzodiazepines
      • Subclass 1,4-benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-benzodiazepines
• Alternative Parents: Dialkylarylamines Aralkylamines Organosulfonamides Benzene and substituted derivatives Thiophenes Sulfonyls Imidazoles Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-benzodiazepine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Azole - Heteroaromatic compound - Imidazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Thiophene - Sulfonyl - Tertiary amine - Azacycle - Carbonitrile - Nitrile - Organosulfur compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
• 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

関連ターゲット（人間）

FNTB Tclin Protein farnesyltransferase subunit beta (1 Activities)

Discover Target: FNTB

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

HRAS Tchem Transforming protein p21/H-Ras-1 (138 Activities)

Discover Target: HRAS

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

HCT-116 (91556 Activities)

Explore this target

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

FNTA Tclin Protein farnesyltransferase (3470 Activities)

Discover Target: FNTA

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

FNTA Tclin Geranylgeranyl transferase type I (851 Activities)

Discover Target: FNTA

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

KRAS Tclin GTPase KRas (1864 Activities)

Discover Target: KRAS

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

関連ターゲット（非人間）

Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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

NIH3T3 (5395 Activities)

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 489.600 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 489.129 Da
• Monoisotopic Mass: 489.129 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 834.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

よくある質問

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 195987-41-8, the molecular formula is C25H23N5O2S2, and the molecular weight is 489.61 g/mol. InChIKey OLCWFLWEHWLBTO-HSZRJFAPSA-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.