Phleomycin - Moligand™, BioReagent , CAS No.11006-33-0

CAS: 11006-33-0 Cat. No.: P302186 Molecular Weight: 1525.5 EC Number: 634-572-3

GRADE & PURITY BioReagent, Moligand™

Synonyms

SMP2_000219 | FT-0697305

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

SMP2_000219 | FT-0697305

Specifications & Purity

Moligand™, BioReagent

Biochemical and Physiological Mechanisms

Glycopeptide antibiotic. Intercalates into bacterial DNA inducing double strand breaks and cell death.

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

BioReagent, Moligand™

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one week. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Names and Identifiers

• Canonical Smiles: CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)(C)OC4C(C(C(C(O4)CO)O)(C(=O)N)O)O)C(=O)NC(C)C(C(C)C(=O)NC(C(=O)C)C(=O)NCCC5=NC(CS5)C6=NC(=CS6)C(=O)N)O
• IUPAC Name: 2-[2-[2-[[2-[[4-[[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[3-[4-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-oxobutanoyl]amino]ethyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
• InChIKey: QRBLKGHRWFGINE-UHFFFAOYSA-N
• INCHI: 1S/C51H75N17O21S2/c1-16-29(65-41(68-38(16)54)21(8-27(53)72)60-9-20(52)39(55)78)44(82)67-31(34(22-10-58-15-61-22)88-49-50(5,36(76)33(74)25(11-69)87-49)89-47-37(77)51(85,48(57)84)35(75)26(12-70)86-47)45(83)62-18(3)32(73)17(2)42(80)66-30(19(4)71)43(81)59-7-6-28-63-24(14-90-28)46-64-23(13-91-46)40(56)79/h10,13,15,17-18,20-21,24-26,30-37,47,49,60,69-70,73-77,85H,6-9,11-12,14,52H2,1-5H3,(H2,53,72)(H2,55,78)(H2,56,79)(H2,57,84)(H,58,61)(H,59,81)(H,62,83)(H,66,80)(H,67,82)(H2,54,65,68)
• Isomeric SMILES: CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)(C)OC4C(C(C(C(O4)CO)O)(C(=O)N)O)O)C(=O)NC(C)C(C(C)C(=O)NC(C(=O)C)C(=O)NCCC5=NC(CS5)C6=NC(=CS6)C(=O)N)O
• Molecular Weight: 1525.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Peptidomimetics
      • Subclass Hybrid peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid glycopeptides
• Alternative Parents: Histidine and derivatives Fatty acyl glycosides of mono- and disaccharides N-acyl-alpha amino acids and derivatives Gamma amino acids and derivatives Alpha amino acid amides O-glycosyl compounds Disaccharides Beta amino acids and derivatives Pyrimidinecarboxylic acids and derivatives Thiazolecarboxamides 2-heteroaryl carboxamides Aralkylamines Aminopyrimidines and derivatives 2,4-disubstituted thiazoles Oxanes N-acyl amines Imidolactams 1,3-dicarbonyl compounds Thiazolines Tertiary alcohols Imidazoles Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Primary carboxylic acid amides Ketones Propargyl-type 1,3-dipolar organic compounds Polyols Oxacyclic compounds Dialkylamines Azacyclic compounds Acetals Primary alcohols Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hybrid glycopeptide - Histidine or derivatives - Fatty acyl glycoside of mono- or disaccharide - Fatty acyl glycoside - N-acyl-alpha amino acid or derivatives - Gamma amino acid or derivatives - Alpha-amino acid amide - O-glycosyl compound - Glycosyl compound - Disaccharide - Beta amino acid or derivatives - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Pyrimidine-6-carboxylic acid or derivatives - 2-heteroaryl carboxamide - Thiazolecarboxylic acid or derivatives - Thiazolecarboxamide - Aralkylamine - Aminopyrimidine - 2,4-disubstituted 1,3-thiazole - Fatty acyl - Imidolactam - 1,3-dicarbonyl compound - Pyrimidine - Oxane - N-acyl-amine - Fatty amide - Heteroaromatic compound - Meta-thiazoline - Thiazole - Tertiary alcohol - Imidazole - Azole - Secondary carboxylic acid amide - Secondary alcohol - Primary carboxylic acid amide - Ketone - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Polyol - Secondary aliphatic amine - Carboxylic acid derivative - Acetal - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hybrid glycopeptides. These are compounds containing a carbohydrate component linked to a hybrid peptide component.
• 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

Chemical and Physical Properties

• Molecular Weight: 1326.400 g/mol
• XLogP3: -10.200
• Hydrogen Bond Donor Count: 20
• Hydrogen Bond Acceptor Count: 31
• Rotatable Bond Count: 31
• Exact Mass: 1325.48 Da
• Monoisotopic Mass: 1325.48 Da
• Topological Polar Surface Area: 702.000 Ų
• Heavy Atom Count: 91
• Formal Charge: 0
• Complexity: 2650.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 19
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1