Antibiotic-202 - Moligand™, ≥98% , CAS No.1616113-45-1

CAS: 1616113-45-1 Cat. No.: A735100 분자식: C₃₅H₃₉NO₁₁ 분자량: 649.68

GRADE & PURITY Moligand™, ≥98%

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

개요

Sibofimloc (Antibiotic-202) is a first-in-class, gut-restricted, FimH adhesion inhibitor extracted from patent WO2014100158A1, Compound Example 202. Sibofimloc has anti-bacterial infective activity. Sibofimloc is developed for inflammatory bowel disease (IBD).

Specifications

사양 및 순도

Moligand™, ≥98%

보관 조건

Protected from light,Store at -20°C,Desiccated

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• 정식 스마일: CC(=O)N1CCC2(CC1)C3=C(C=CC(=C3)C#CC4C(C(C(C(O4)CO)O)O)O)C5=C2C=C(C=C5)C#CC6C(C(C(C(O6)CO)O)O)O
• IUPAC Name: 1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]ethanone
• InChIKey: SFHMWDMKUYVSQJ-VECBPBMLSA-N
• INCHI: 1S/C35H39NO11/c1-18(39)36-12-10-35(11-13-36)23-14-19(4-8-25-29(40)33(44)31(42)27(16-37)46-25)2-6-21(23)22-7-3-20(15-24(22)35)5-9-26-30(41)34(45)32(43)28(17-38)47-26/h2-3,6-7,14-15,25-34,37-38,40-45H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m1/s1
• 이성체 SMILES: CC(=O)N1CCC2(CC1)C3=C(C=CC(=C3)C#C[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=C2C=C(C=C5)C#C[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
• 대체 CAS: 1616113-45-1
• 분자량: 649.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Fluorenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Fluorenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorenes
• Alternative Parents: Hexoses C-glycosyl compounds N-acylpiperidines Oxanes Tertiary carboxylic acid amides Acetamides Secondary alcohols 1,2-diols Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Primary alcohols Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Fluorene - Hexose monosaccharide - C-glycosyl compound - Glycosyl compound - N-acyl-piperidine - Monosaccharide - Oxane - Piperidine - Acetamide - Tertiary carboxylic acid amide - 1,2-diol - Carboxamide group - Secondary alcohol - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Polyol - Hydrocarbon derivative - Alcohol - Organic oxygen compound - Carbonyl group - Organic oxide - Primary alcohol - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
• 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

화학 및 물리적 특성

• 분자량: 649.700 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 4
• Exact Mass: 649.252 Da
• Monoisotopic Mass: 649.252 Da
• Topological Polar Surface Area: 201.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1190.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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