Valrubicin , DNA inhibitor, CAS No.56124-62-0, DNA inhibitor

CAS: 56124-62-0 Cat. No.: V335774 분자식: C₃₄H₃₆F₃NO₁₃ 분자량: 723.64 EC 번호: 680-664-1 PubChem CID: 454216

Synonyms

AD 32 | C.I. Direct Red 2 disodium salt | VALRUBICIN [VANDF] | 2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-{[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-(2,2,2-trifluoroacetamido)oxan-2-yl]oxy}-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethyl pentanoate | V

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Valrubicin is a chemotherapy drug used to treat cancer of the bladder.

Specifications

동의어

AD 32 | C.I. Direct Red 2 disodium salt | VALRUBICIN [VANDF] | 2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-{[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-(2,2,2-trifluoroacetamido)oxan-2-yl]oxy}-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethyl pentanoate | V

생화학 및 생리적 메커니즘

Valrubicin is a semisynthetic derivative of the antineoplastic anthracycline antibiotic doxorubicin. Valrubicin is converted intracytoplasmically into N-trifluoroacetyladriamycin, which interacts with topoisomerase II, stabilizing the complex between the

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

작업 유형

INHIBITOR

작동 메커니즘

DNA inhibitor

제품 특성

• ALogP: 4

이름과 식별자

• Pubchem Sid: 528771880
• 정식 스마일: CCCCC(=O)OCC(=O)C1(CC(C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)OC5CC(C(C(O5)C)O)NC(=O)C(F)(F)F)O
• IUPAC Name: [2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] pentanoate
• InChIKey: ZOCKGBMQLCSHFP-KQRAQHLDSA-N
• INCHI: 1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/t14-,17-,19-,22-,27+,33-/m0/s1
• 이성체 SMILES: CCCCC(=O)OCC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)NC(=O)C(F)(F)F)O
• PubChem CID: 454216
• 분자량: 723.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Anthracyclines

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Anthracyclines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracyclines
• Alternative Parents: Tetracenequinones Anthraquinones O-glycosyl compounds Tetralins Anisoles Aryl ketones Alkyl aryl ethers Alpha-acyloxy ketones Fatty acid esters Oxanes Monosaccharides Tertiary alcohols Alpha-hydroxy ketones Vinylogous acids Carboxylic acid esters Secondary carboxylic acid amides Secondary alcohols Monocarboxylic acids and derivatives Oxacyclic compounds Polyols Acetals Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Alkyl fluorides Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracycline - Anthracyclinone-skeleton - Tetracenequinone - 9,10-anthraquinone - 1,4-anthraquinone - Anthracene - Glycosyl compound - O-glycosyl compound - Tetralin - Aryl ketone - Anisole - Alpha-acyloxy ketone - Fatty acid ester - Alkyl aryl ether - Benzenoid - Fatty acyl - Monosaccharide - Oxane - Vinylogous acid - Tertiary alcohol - Alpha-hydroxy ketone - Carboxamide group - Carboxylic acid ester - Secondary alcohol - Secondary carboxylic acid amide - Ketone - Oxacycle - Organoheterocyclic compound - Polyol - Carboxylic acid derivative - Ether - Acetal - Monocarboxylic acid or derivatives - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Alkyl fluoride - Organohalogen compound - Alkyl halide - Alcohol - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage.
• 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)

Homo sapiens (32628 Activities)

Explore this target

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

ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

Discover Target: ABCC2

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

ABCB11 Tchem Bile salt export pump (2311 Activities)

Discover Target: ABCB11

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

ABCC3 Tbio Canalicular multispecific organic anion transporter 2 (718 Activities)

Discover Target: ABCC3

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

ABCC4 Tchem Multidrug resistance-associated protein 4 (785 Activities)

Discover Target: ABCC4

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in DMSO, and methanol.
• 녹는점(°C): 202-205° C
• 분자량: 723.600 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 11
• Exact Mass: 723.214 Da
• Monoisotopic Mass: 723.214 Da
• Topological Polar Surface Area: 215.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1350.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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