ULK-101 - ≥98% , CAS No.2443816-45-1

CAS: 2443816-45-1 Cat. No.: U414186 분자식: C₂₂H₁₆F₄N₄OS 분자량: 460.45 PubChem CID: 137628686

등급 & 순도 ≥98%

Synonyms

(S)-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-(6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-2-carboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

ULK-101 ULK-101 is a potent and selective ULK1 inhibitor with IC50 values of 8.3 nM and 30 nM for ULK1 and ULK2, respectively.

Targets

ULK1 (Cell-free assay); ULK2 (Cell-free assay) 8.3 nM; 30 nM

In vitro

ULK-101 suppresses autophagy induction and autophagic flux in response to different stimuli. ULK-101 sensitizes KRAS mutant lung cancer cells to nutrient stress.

Cell Research(from reference)

Cell lines：U2OS cells 

Concentrations：5 μM 

Incubation Time：2.5 h 

사양

동의어

(S)-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-(6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-2-carboxamide

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

ULK-101 is a potent and selective ULK1 inhibitor with IC50 values of 8.3 nM and 30 nM for ULK1 and ULK2, respectively.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥98%

제품 특성

ALogP

4.363

HBD 수

1

회전 가능한 결합

6

이름과 식별자

Pubchem Sid

504773505

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504773505

정식 스마일

C1CC1C(C(F)(F)F)NC(=O)C2=CC(=CS2)C3=C4N=CC(=CN4N=C3)C5=CC=C(C=C5)F

IUPAC Name

N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-4-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide

InChIKey

PFZRXJIYAFANHP-IBGZPJMESA-N

INCHI

1S/C22H16F4N4OS/c23-16-5-3-12(4-6-16)15-8-27-20-17(9-28-30(20)10-15)14-7-18(32-11-14)21(31)29-19(13-1-2-13)22(24,25)26/h3-11,13,19H,1-2H2,(H,29,31)/t19-/m0/s1

이성체 SMILES

C1CC1[C@@H](C(F)(F)F)NC(=O)C2=CC(=CS2)C3=C4N=CC(=CN4N=C3)C5=CC=C(C=C5)F

PubChem CID

137628686

분자량

460.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Pyrazolopyrimidines
      • Subclass Pyrazolo[1,5-a]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyrazolopyrimidines
• Subclass: Pyrazolo[1,5-a]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolo[1,5-a]pyrimidines
• Alternative Parents: Thiophene carboxamides Fluorobenzenes Pyrimidines and pyrimidine derivatives N-acyl amines Pyrazoles Heteroaromatic compounds Carboxylic acid amides Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[1,5-a]pyrimidine - Thiophene carboxylic acid or derivatives - Thiophene carboxamide - Halobenzene - Fluorobenzene - Benzenoid - Pyrimidine - N-acyl-amine - Monocyclic benzene moiety - Heteroaromatic compound - Thiophene - Pyrazole - Azole - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as pyrazolo[1,5-a]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to and sharing exactly one nitrogen atom with 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

관련 대상(인간)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

U2OS (164939 Activities)

Explore this target

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

관련 대상(비인간)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 92 mg/mL (199.8 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO(mg/mL) 최대 용해도: 92
• DMSO(mM) 최대 용해도: 199.804539037898
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 460.400 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 460.098 Da
• Monoisotopic Mass: 460.098 Da
• Topological Polar Surface Area: 87.500 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 685.000
• 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