ARS-1620 - Moligand™, ≥98% , Inhibitor of KRAS, CAS No.1698055-85-4, Inhibitor of KRAS

CAS: 1698055-85-4 Cat. No.: A414126 Molecular Weight: 430.84

GRADE & PURITY Moligand™, ≥98%

Synonyms

1-​[4-​[(7S)​-​6-​chloro-​8-​fluoro-​7-​(2-​fluoro-​6-​hydroxyphenyl)​-​4-​quinazolinyl]​-​1-​piperazinyl]​-2-​Propen-​1-​one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

ARS-1620 is a potent, orally bioavailable covalent inhibitor of KRASG12C and could achieve rapid and sustained in vivo target occupancy to induce tumor regression.

Specifications

Synonyms

1-​[4-​[(7S)​-​6-​chloro-​8-​fluoro-​7-​(2-​fluoro-​6-​hydroxyphenyl)​-​4-​quinazolinyl]​-​1-​piperazinyl]​-2-​Propen-​1-​one

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

ARS-1620 is a potent, orally bioavailable covalent inhibitor of KRAS^G12C and could achieve rapid and sustained in vivo target occupancy to induce tumor regression.

Storage

Store at -20°C

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

Mechanism of action

Inhibitor of KRAS

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C=CC(=O)N1CCN(CC1)C2=NC=NC3=C(C(=C(C=C32)Cl)C4=C(C=CC=C4F)O)F
• IUPAC Name: 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• InChIKey: ZRPZPNYZFSJUPA-UHFFFAOYSA-N
• INCHI: 1S/C21H17ClF2N4O2/c1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29/h2-5,10-11,29H,1,6-9H2
• Isomeric SMILES: C=CC(=O)N1CCN(CC1)C2=NC=NC3=C(C(=C(C=C32)Cl)C4=C(C=CC=C4F)O)F
• MeSH Entry Terms: 1-(4-(6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one sulfane;ARS-1620
• Molecular Weight: 430.84
• Reaxy-Rn: 28150198
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28150198&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Quinazolinamines M-fluorophenols Dialkylarylamines Fluorobenzenes Aminopyrimidines and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Imidolactams Aryl fluorides Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Acrylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Quinazolinamine - Diazanaphthalene - Quinazoline - Dialkylarylamine - 3-fluorophenol - 3-halophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Halobenzene - Fluorobenzene - Aminopyrimidine - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Aryl chloride - Acrylic acid or derivatives - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• 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(Human)

KRAS Tclin GTPase KRas (3 Activities)

Discover Target: KRAS

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

ALDH1A3 Tchem Aldehyde dehydrogenase 1A3 (336 Activities)

Discover Target: ALDH1A3

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

HMOX2 Tchem Heme oxygenase 2 (250 Activities)

Discover Target: HMOX2

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

FABP5 Tchem Fatty acid binding protein epidermal (323 Activities)

Discover Target: FABP5

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

NCI-H358 (882 Activities)

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

PANC-1 (6144 Activities)

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

A549 (127892 Activities)

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

MIA PaCa-2 (5949 Activities)

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

HCT-116 (91556 Activities)

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

HeLa (62764 Activities)

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

NCI-H23 (49055 Activities)

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

NCI-H2030 (117 Activities)

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

SW1990 (722 Activities)

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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

RTN4 Tbio Reticulon-4 (9 Activities)

Discover Target: RTN4

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

PRXL2A Tchem Redox-regulatory protein FAM213A (3 Activities)

Discover Target: PRXL2A

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

Associated Targets(non-human)

Cryz Quinone oxidoreductase (288 Activities)

Discover Target: Cryz

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

CT26 (928 Activities)

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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: 86 mg/mL (199.61 mM); Water: Insoluble; Ethanol: Insoluble
• Molecular Weight: 430.800 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 430.101 Da
• Monoisotopic Mass: 430.101 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 636.000
• 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