AG14361 - Moligand™, ≥98% , Inhibitor of poly(ADP-ribose) polymerase 1, CAS No.328543-09-5, Inhibitor of poly(ADP-ribose) polymerase 1

CAS: 328543-09-5 Cat. No.: A125467 분자식: C₁₉H₂₀N₄O 분자량: 320.4

GRADE & PURITY Moligand™, ≥98%

Synonyms

SCHEMBL476278 | DTXSID80186513 | AB03409 | HMS2210M16 | AKOS016347360 | J-507662 | 1-(4-((dimethylamino)methyl)phenyl)-8,9-dihydro-2,7,9a-triazabenzo[cd]azulen-6(7H)-one | 1-(4-((dimethylamino)methyl)phenyl)-8,9-dihydro-2,7,9a-triazabenzo[cd]azulen-6(7H)-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

AG14361 is a potent inhibitor of PARP1 with Ki of <5 nM. It is at least 1000-fold more potent than the benzamides.

Specifications

동의어

SCHEMBL476278 | DTXSID80186513 | AB03409 | HMS2210M16 | AKOS016347360 | J-507662 | 1-(4-((dimethylamino)methyl)phenyl)-8,9-dihydro-2,7,9a-triazabenzo[cd]azulen-6(7H)-one | 1-(4-((dimethylamino)methyl)phenyl)-8,9-dihydro-2,7,9a-triazabenzo[cd]azulen-6(7H)-

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

AG14361 is at least 1000-fold more potent than the benzamides.AG14361 treatment before irradiation statistically significantly increases the sensitivity to radiation therapy of mice bearing LoVo xenografts. AG14361 statistically significantly increases bl

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Inhibitor of poly(ADP-ribose) polymerase 1

순수함

≥98%

이름과 식별자

• Pubchem Sid: 528763054
• 정식 스마일: CN(C)CC1=CC=C(C=C1)C2=NC3=CC=CC4=C3N2CCNC4=O
• IUPAC Name: 2-[4-[(dimethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• InChIKey: SEKJSSBJKFLZIT-UHFFFAOYSA-N
• INCHI: 1S/C19H20N4O/c1-22(2)12-13-6-8-14(9-7-13)18-21-16-5-3-4-15-17(16)23(18)11-10-20-19(15)24/h3-9H,10-12H2,1-2H3,(H,20,24)
• 이성체 SMILES: CN(C)CC1=CC=C(C=C1)C2=NC3=CC=CC4=C3N2CCNC4=O
• 분자량: 320.4
• Reaxy-Rn: 9283091
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9283091&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzimidazoles
      • Subclass Phenylbenzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Benzimidazoles
• Subclass: Phenylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzimidazoles
• Alternative Parents: 1,4-benzodiazepines Phenylimidazoles Phenylmethylamines Benzylamines 1,4-diazepines Aralkylamines N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Lactams Secondary carboxylic acid amides Amino acids and derivatives Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzimidazole - Benzodiazepine - 2-phenylimidazole - 1,4-benzodiazepine - Benzylamine - Phenylmethylamine - Para-diazepine - Aralkylamine - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Vinylogous amide - Azole - Heteroaromatic compound - Imidazole - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Amine - Organopnictogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl 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

관련 대상(인간)

PARP1 Tclin Poly [ADP-ribose] polymerase 1 (2 Activities)

Discover Target: PARP1

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

PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)

Discover Target: PARP1

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

YES1 Tclin Tyrosine-protein kinase YES (2781 Activities)

Discover Target: YES1

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

LoVo (4724 Activities)

Explore this target

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

A549 (127892 Activities)

Explore this target

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

HepG2 (196354 Activities)

Explore this target

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

H9c2 (3506 Activities)

Explore this target

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO ≥20mg/mL Water <1.2mg/mL Ethanol ≥11mg/mL
• 분자량: 320.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 320.164 Da
• Monoisotopic Mass: 320.164 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 460.000
• 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