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

CAS: 1095253-39-6 Cat. No.: A413746 Molecular Weight: 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

Overview

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

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

Specifications & Purity

Moligand™, ≥96%

Biochemical and Physiological Mechanisms

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

Storage

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

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥96%

Product Properties

• ALogP: 5.98
• hba_count: 3
• HBD Count: 2
• Rotatable Bond: 9

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 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
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (181.01 mM); Ethanol: 100 mg/mL (181.01 mM); Water: Insoluble
• Sensitivity: Light & Moisture &Heat sensitiv
• DMSO(mg / mL) Max Solubility: 100
• DMSO(mM) Max Solubility: 181.0184096
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 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