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BRD7539

CAT: 0013-GTR19197996-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19197996-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BRD7539B is a potent and selective inhibitor of Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH), demonstrating significant selectivity over the human enzyme. This compound is a valuable chemical probe for studying pyrimidine biosynthesis in malaria parasites, supporting both in vitro enzymatic assays and research into antimalarial drug mechanisms.
CAS Number
2057420-00-3
Field of Research
Infectious Disease & Virology, Metabolism Research
Smiles
C (#N) [C@@H]1[C@@H] ([C@@H] (CO) N1C (NCCC) =O) C2=CC=C (C#CC3=CC (F) =CC=C3) C=C2
Molecular Formula
C23H22FN3O2
Molecular Weight
391.44
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,3S,4S)-2-cyano-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CAS Number2057420-00-3
PubChem CID54650356
IUPAC Name(2S,3S,4S)-2-cyano-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
Molecular FormulaC23H22FN3O2
Molecular Weight391.4
XLogP3.3
Topological Polar Surface Area76.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity682
SMILES
CCCNC(=O)N1[C@@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C#CC3=CC(=CC=C3)F)CO
InChI
InChI=1S/C23H22FN3O2/c1-2-12-26-23(29)27-20(14-25)22(21(27)15-28)18-10-8-16(9-11-18)6-7-17-4-3-5-19(24)13-17/h3-5,8-11,13,20-22,28H,2,12,15H2,1H3,(H,26,29)/t20-,21-,22+/m1/s1
InChIKey
DECVPFAWLCQCPS-VSKRKVRLSA-N
Chemical Structure
2D Structure
2D structure of (2S,3S,4S)-2-cyano-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CAS: 2057420-00-3
CID: 54650356
Formula: C23H22FN3O2
MW: 391.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight391.4
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass391.16960512
Monoisotopic Mass391.16960512
Topological Polar Surface Area76.4 Ų
Heavy Atom Count29
Formal Charge0
Complexity682
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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