VER-155008 - 10mM in DMSO , CAS No.1134156-31-2

CAS: 1134156-31-2 Cat. No.: V420680 분자식: C₂₅H₂₃Cl₂N₇O₄ 분자량: 556.4 PubChem CID: 25195348

등급 & 순도 10mM in DMSO

Synonyms

4-({[(2R,3S,4R,5R)-5-(6-amino-8-{[(3,4-dichlorophenyl)methyl]amino}-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}methyl)benzonitrile | SMR004701641 | HMS1920N16 | AC-33008 | 1134156-31-2 | A848921 | DTXSID00649014 | 4io8 | 5'-O-[(4-Cyanophenyl)methyl]-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

사양

동의어

4-({[(2R,3S,4R,5R)-5-(6-amino-8-{[(3,4-dichlorophenyl)methyl]amino}-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}methyl)benzonitrile | SMR004701641 | HMS1920N16 | AC-33008 | 1134156-31-2 | A848921 | DTXSID00649014 | 4io8 | 5'-O-[(4-Cyanophenyl)methyl]-

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

Novel adenosine-derived inhibitor of Heat Shock Protein 70 (Hsp70) (IC50= 0.5μM). Inhibits cell proliferation of multiple human tumor cell linesin vitro. Also binds Hsc70 and Grp78; displays selectivity against Hsp90β(IC50>200μM for Hsp90β).

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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이름과 식별자

Pubchem Sid

528767619

정식 스마일

C1=CC(=CC=C1COCC2C(C(C(O2)N3C4=NC=NC(=C4N=C3NCC5=CC(=C(C=C5)Cl)Cl)N)O)O)C#N

IUPAC Name

4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile

InChIKey

ZXGGCBQORXDVTE-UMCMBGNQSA-N

INCHI

1S/C25H23Cl2N7O4/c26-16-6-5-15(7-17(16)27)9-30-25-33-19-22(29)31-12-32-23(19)34(25)24-21(36)20(35)18(38-24)11-37-10-14-3-1-13(8-28)2-4-14/h1-7,12,18,20-21,24,35-36H,9-11H2,(H,30,33)(H2,29,31,32)/t18-,20-,21-,24-/m1/s1

이성체 SMILES

C1=CC(=CC=C1COC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3NCC5=CC(=C(C=C5)Cl)Cl)N)O)O)C#N

WGK 독일

3

PubChem CID

25195348

분자량

556.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • 분류 Purine nucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• 분류: Purine nucleosides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine nucleosides
• Alternative Parents: Glycosylamines 6-aminopurines Pentoses Benzylethers Benzonitriles Benzylamines Dichlorobenzenes Secondary alkylarylamines Aminopyrimidines and derivatives Aminoimidazoles Aryl chlorides N-substituted imidazoles Imidolactams Tetrahydrofurans Heteroaromatic compounds Secondary alcohols 1,2-diols Dialkyl ethers Nitriles Azacyclic compounds Oxacyclic compounds Organochlorides Organopnictogen compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine nucleoside - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Pentose monosaccharide - Benzylether - Imidazopyrimidine - Purine - Benzonitrile - Benzylamine - 1,2-dichlorobenzene - Aminopyrimidine - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Benzenoid - Imidolactam - Pyrimidine - Aminoimidazole - Aryl chloride - Aryl halide - N-substituted imidazole - Monosaccharide - Monocyclic benzene moiety - Tetrahydrofuran - Azole - Imidazole - Heteroaromatic compound - Secondary alcohol - 1,2-diol - Secondary amine - Nitrile - Carbonitrile - Organoheterocyclic compound - Dialkyl ether - Ether - Oxacycle - Azacycle - Organic oxygen compound - Organooxygen compound - Primary amine - Amine - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Alcohol - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as purine nucleosides. These are compounds comprising a purine base attached to a ribosyl or deoxyribosyl 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)

HSPA5 Tchem Endoplasmic reticulum chaperone BiP (3 Activities)

Discover Target: HSPA5

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

HCT-116 (91556 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

HSPA5 Tchem 78 kDa glucose-regulated protein (3319 Activities)

Discover Target: HSPA5

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

HSPA2 Tchem Heat shock-related 70 kDa protein 2 (62 Activities)

Discover Target: HSPA2

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

HSPA8 Heat shock cognate 71 kDa protein (1 Activities)

Discover Target: HSPA8

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 556.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 555.119 Da
• Monoisotopic Mass: 555.119 Da
• Topological Polar Surface Area: 164.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 831.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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