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BRD5018

CAT: 0804-HY-139672Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-139672Size:1 Each
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Description
BRD5018 is an antimalarial agent. BRD5018 is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.
CAS Number
2245231-51-8
UNSPSC
12352005
Target
Parasite
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/brd5018.html
Solubility
10 mM in DMSO
Smiles
CN(C)C[C@@H]1[C@@](C2=CC=C(C=C2)C#CC3=CC=CC=C3)([H])[C@@]4([H])N1C[C@@H]([C@@H](CN(C4)C(NC5=CC=C(C=C5)OC)=O)O)O
Molecular Formula
C33H38N4O4
Molecular Weight
554.68
References & Citations
[1]Mitasev B, et al. Crystallization-Based Synthetic Route to Antimalarial Agent BRD5018: Diazocene Ring Formation via a Staudinger-aza-Wittig Reaction on an Azetidine-Ribose Template. Org. Process Res. Dev. 2021.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Plasmodium

Chemical Information

(3S,4R,8R,9S,10S)-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CAS Number2245231-51-8
PubChem CID147665610
IUPAC Name(3S,4R,8R,9S,10S)-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
Molecular FormulaC33H38N4O4
Molecular Weight554.7
XLogP3.4
Topological Polar Surface Area88.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count41
Formal Charge0
Complexity911
SMILES
CN(C)C[C@@H]1[C@@H]([C@H]2N1C[C@@H]([C@@H](CN(C2)C(=O)NC3=CC=C(C=C3)OC)O)O)C4=CC=C(C=C4)C#CC5=CC=CC=C5
InChI
InChI=1S/C33H38N4O4/c1-35(2)19-28-32(25-13-11-24(12-14-25)10-9-23-7-5-4-6-8-23)29-20-36(21-30(38)31(39)22-37(28)29)33(40)34-26-15-17-27(41-3)18-16-26/h4-8,11-18,28-32,38-39H,19-22H2,1-3H3,(H,34,40)/t28-,29+,30-,31+,32+/m1/s1
InChIKey
GMFUBIXUEFNREY-OXFURMMHSA-N
Chemical Structure
2D Structure
2D structure of (3S,4R,8R,9S,10S)-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CAS: 2245231-51-8
CID: 147665610
Formula: C33H38N4O4
MW: 554.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight554.7
XLogP33.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass554.28930571
Monoisotopic Mass554.28930571
Topological Polar Surface Area88.5 Ų
Heavy Atom Count41
Formal Charge0
Complexity911
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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