ARQ 621 - Moligand™, ≥96% , CAS No.1095253-39-6

CAS: 1095253-39-6 Cat. No.: A413746 Formule: C₂₈H₂₄Cl₂FN₅O₂ Poids moléculaire: 552.43

GRADE & PURITY Moligand™, ≥96%

Synonyms

UU55190C8S | DTXSID80148974 | EX-A857 | BENZAMIDE, N-(3-AMINOPROPYL)-3-CHLORO-N-((1R)-1-(7-CHLORO-3,4-DIHYDRO-4-OXO-3-(PHENYLAMINO)-2-QUINAZOLINYL)-3-BUTYN-1-YL)-2-FLUORO- | MS-30090 | N-(3-aminopropyl)-3-chloro-N-[(1R)-1-[7-chloro-3,4-dihydro-4-oxo-3-(ph

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

ARQ 621 ARQ 621 is an allosteric, and selective Eg5 mitotic motor protein inhibitor. Phase 1.

Targets

Eg5 mitotic motor protein

In vitro

ARQ 621 demonstrates anti-tumor activity against a wide range of human cancer cell lines including colon, lung, endometrial, bladder, and hematologic cancer cell lines, with significantly less cytotoxicity against hematopoietic cells.

In vivo

ARQ 621, as a novel clinical stage drug candidate, inhibits a number of xenografts grown in athymic mice, such as pancreatic, breast, prostate, and ovarian carcinomas with no hematological changes. Furthermore, for ARQ 621, there is no envidence of bone marrow toxicity in pre-clinical mouse efficacy models or safety studies in rats and dogs.

Specifications

Synonymes

UU55190C8S | DTXSID80148974 | EX-A857 | BENZAMIDE, N-(3-AMINOPROPYL)-3-CHLORO-N-((1R)-1-(7-CHLORO-3,4-DIHYDRO-4-OXO-3-(PHENYLAMINO)-2-QUINAZOLINYL)-3-BUTYN-1-YL)-2-FLUORO- | MS-30090 | N-(3-aminopropyl)-3-chloro-N-[(1R)-1-[7-chloro-3,4-dihydro-4-oxo-3-(ph

Spécifications et pureté

Moligand™, ≥96%

Mécanismes biochimiques et physiologiques

ARQ 621 is an allosteric, and selective Eg5 mitotic motor protein inhibitor. Phase 1.

Conditions de stockage de stockage

Protected from light,Store at -20°C,Argon charged

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Pureté

≥96%

Propriétés du produit

• ALogP: 5.98
• hba_count: 3
• Nombre de HBD: 2
• Liaison rotative: 9

Noms et identifiants

• Pubchem Sid: 528763128
• Sourires canoniques: C#CCC(C1=NC2=C(C=CC(=C2)Cl)C(=O)N1NC3=CC=CC=C3)N(CCCN)C(=O)C4=C(C(=CC=C4)Cl)F
• IUPAC Name: N-(3-aminopropyl)-N-[(1R)-1-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-3-chloro-2-fluorobenzamide
• InChIKey: UPJSUQWHUVLLNW-XMMPIXPASA-N
• INCHI: 1S/C28H24Cl2FN5O2/c1-2-8-24(35(16-7-15-32)27(37)21-11-6-12-22(30)25(21)31)26-33-23-17-18(29)13-14-20(23)28(38)36(26)34-19-9-4-3-5-10-19/h1,3-6,9-14,17,24,34H,7-8,15-16,32H2/t24-/m1/s1
• Isomères SMILES: C#CC[C@H](C1=NC2=C(C=CC(=C2)Cl)C(=O)N1NC3=CC=CC=C3)N(CCCN)C(=O)C4=C(C(=CC=C4)Cl)F
• Poids moléculaire: 552.43
• Reaxy-Rn: 18978848
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18978848&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: 2-halobenzoic acids and derivatives 3-halobenzoic acids and derivatives Benzamides Phenylhydrazines Benzoyl derivatives Pyrimidones Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Vinylogous halides Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Lactams Azacyclic compounds Acetylides Monoalkylamines Organic oxides Organochlorides Organofluorides Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Phenylhydrazine - Benzoyl - Halobenzene - Fluorobenzene - Chlorobenzene - Pyrimidone - Aryl chloride - Aryl fluoride - Aryl halide - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Vinylogous halide - Heteroaromatic compound - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Acetylide - Organofluoride - Organonitrogen compound - Organooxygen compound - Amine - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Primary aliphatic amine - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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

Cibles associées (non humaines)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 100 mg/mL (181.01 mM); Ethanol: 100 mg/mL (181.01 mM); Water: Insoluble
• Sensibilité: Light & Moisture &Heat sensitiv
• DMSO (mg/mL) Solubilité maximale: 100
• DMSO (mM) Solubilité maximale: 181.0184096
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 552.400 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 551.129 Da
• Monoisotopic Mass: 551.129 Da
• Topological Polar Surface Area: 91.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 920.000
• 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