ABC294640 - 몰리건드™, ≥98% , Sphingosine kinase 2 inhibitor, CAS No.915385-81-8, Sphingosine kinase 2 inhibitor

CAS: 915385-81-8 Cat. No.: A127517 분자식: C₂₃H₂₅ClN₂O 분자량: 380.91

등급 & 순도 Moligand™, ≥98%

Synonyms

3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide | ABC294640 | ABC-294640 | BA162479 | BDBM50393642 | (1s,3r,5R,7S)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide | DTXSID801318727 | NSC799323 | S7174 | BCP08959 | BCP01

Storage

20°C에서 보관

Shipped In

아이스 박스 + 아이스 패드

사양

동의어

3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide | ABC294640 | ABC-294640 | BA162479 | BDBM50393642 | (1s,3r,5R,7S)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide | DTXSID801318727 | NSC799323 | S7174 | BCP08959 | BCP01

사양 및 순도

몰리건드™, ≥98%

생화학 및 생리적 메커니즘

ABC294640은 경구용 아릴라다만탄 화합물이며 잠재적인 항종양 활성을 가진 스핑고신 키나아제-2(SK2)의 선택적 억제제입니다. ABC294640은 투여 시 SK2에 경쟁적으로 결합하여 억제함으로써 다음을 예방합니다

보관 조건

20°C에서 보관

배송

아이스 박스 + 아이스 패드

등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Sphingosine kinase 2 inhibitor

순수함

≥98%

제품 특성

ALogP

4.7

이름과 식별자

Pubchem Sid

504767908

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504767908

정식 스마일

C1C2CC3(CC1CC(C2)(C3)C(=O)NCC4=CC=NC=C4)C5=CC=C(C=C5)Cl

IUPAC Name

3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide

InChIKey

CAOTVXGYTWCKQE-UHFFFAOYSA-N

INCHI

1S/C23H25ClN2O/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16/h1-8,17-18H,9-15H2,(H,26,27)

이성체 SMILES

C1C2CC3(CC1CC(C2)(C3)C(=O)NCC4=CC=NC=C4)C5=CC=C(C=C5)Cl

분자량

380.91

Reaxy-Rn

15712961

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15712961&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chlorobenzene - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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)

SPHK2 Tchem Sphingosine kinase 2 (1 Activities)

Discover Target: SPHK2

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

SPHK2 Tchem Sphingosine kinase 2 (1579 Activities)

Discover Target: SPHK2

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

SPHK1 Tchem Sphingosine kinase 1 (1990 Activities)

Discover Target: SPHK1

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

BXPC-3 (2997 Activities)

Explore this target

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

U-251 (51189 Activities)

Explore this target

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

DEGS1 Tchem Sphingolipid delta(4)-desaturase DES1 (28 Activities)

Discover Target: DEGS1

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

Influenza A virus (11224 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

SARS-CoV-2 (38078 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: ≥38.1 mg/mL in DMSO; insoluble in H2O; ≥58.9 mg/mL in EtOH
• 분자량: 380.900 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 380.166 Da
• Monoisotopic Mass: 380.166 Da
• Topological Polar Surface Area: 42.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 551.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1