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BC-3205 (hydrochloride)

CAT: 0804-HY-U00029Size: 1 EachDry Ice: NoHazardous: No
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Description
BC-3205 hydrochloride is an anti-amoeba agent. BC-3205 hydrochloride inhibits N. fowleri[1].
CAS Number
404577-28-2
UNSPSC
12352005
Target
Parasite
Related Pathways
Anti-infection
Field of Research
Infection
Smiles
C[C@@H]([C@@H]([C@@](C)(C[C@H]1OC(CS[C@@H](CCC2)CN2C([C@H](N)C(C)C)=O)=O)C=C)O)C(CCC3=O)(CC[C@H]4C)[C@]3([H])C41C.Cl
Molecular Formula
C32H53ClN2O5S
Molecular Weight
613.29
References & Citations
[1]ice CA, et al. Discovery of repurposing drug candidates for the treatment of diseases caused by pathogenic free-living amoebae. PLoS Negl Trop Dis. 2020 Sep 24;14 (9) :e0008353.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Amebae

Chemical Information

BC-3205 Hydrochloride
CAS Number404577-28-2
PubChem CID24764461
IUPAC Name[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(3S)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]sulfanylacetate;hydrochloride
Molecular FormulaC32H53ClN2O5S
Molecular Weight613.3
Topological Polar Surface Area135
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity1000
SMILES
C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CS[C@H]4CCCN(C4)C(=O)[C@@H](C(C)C)N)C.Cl
InChI
InChI=1S/C32H52N2O5S.ClH/c1-8-30(6)16-24(31(7)20(4)11-13-32(21(5)28(30)37)14-12-23(35)27(31)32)39-25(36)18-40-22-10-9-15-34(17-22)29(38)26(33)19(2)3;/h8,19-22,24,26-28,37H,1,9-18,33H2,2-7H3;1H/t20-,21+,22+,24-,26-,27+,28+,30-,31+,32+;/m1./s1
InChIKey
FHLFQDVLDLZPPF-AOJQOVRSSA-N
Chemical Structure
2D Structure
2D structure of BC-3205 Hydrochloride
CAS: 404577-28-2
CID: 24764461
Formula: C32H53ClN2O5S
MW: 613.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight613.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass612.3363717
Monoisotopic Mass612.3363717
Topological Polar Surface Area135 Ų
Heavy Atom Count41
Formal Charge0
Complexity1000
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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