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Bleomycin A2

CAT: 0804-HY-146646Size: 1 EachDry Ice: NoHazardous: No
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Description
Bleomycin A2, an antitumor antibiotic promoting DNA-degradation, is an aspartate/asparagine-β-hydroxylase (AspH) inhibitor with an IC50 of 1.47 μM[1].
CAS Number
41432-97-7
UNSPSC
12352005
Target
Antibiotic
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Infection
Assay Protocol
https://www.medchemexpress.com/bleomycin-a2.html
Solubility
10 mM in DMSO
Smiles
O=C(C1=NC([C@H](CC(N)=O)NC[C@H](N)C(N)=O)=NC(N)=C1C)N[C@H](C(N[C@H](C)[C@@H](O)[C@H](C)C(N[C@]([C@H](O)C)([H])C(NCCC2=NC(C3=NC(C(NCCC[S+](C)C)=O)=CS3)=CS2)=O)=O)=O)[C@H](C4=CN=CN4)O[C@H]5[C@H]([C@H]([C@@H]([C@@H](O5)CO)O)O)O[C@]6([H])[C@H]([C@H]([C@@H]([C@H](O6)CO)O)OC(N)=O)O.O=S([O-])(O)=O
Molecular Formula
C55H85N17O25S4
Molecular Weight
1512.62
References & Citations
[1]Lennart Brewitz, et al. Small-molecule active pharmaceutical ingredients of approved cancer therapeutics inhibit human aspartate/asparagine-β-hydroxylase. Bioorg Med Chem. 2020 Oct 15;28 (20) :115675.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Glycopeptide

Chemical Information

Bleomycin A2 sulfate
CAS Number41432-97-7
PubChem CID9812642
IUPAC Name3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2R,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium;hydrogen sulfate
Molecular FormulaC55H85N17O25S4
Molecular Weight1512.6
Topological Polar Surface Area770
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count35
Rotatable Bond Count36
Heavy Atom Count101
Formal Charge0
Complexity2660
SMILES
CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O.OS(=O)(=O)[O-]
InChI
InChI=1S/C55H83N17O21S3.H2O4S/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6;1-5(2,3)4/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88);(H2,1,2,3,4)/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-;/m0./s1
InChIKey
WUIABRMSWOKTOF-OYALTWQYSA-N
Chemical Structure
2D Structure
2D structure of Bleomycin A2 sulfate
CAS: 41432-97-7
CID: 9812642
Formula: C55H85N17O25S4
MW: 1512.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1512.6
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count35
Rotatable Bond Count36
Exact Mass1511.4785360
Monoisotopic Mass1511.4785360
Topological Polar Surface Area770 Ų
Heavy Atom Count101
Formal Charge0
Complexity2660
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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