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BRD7539

CAT: 0931-T26900-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T26900-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2057420-00-3
Target
Others, Dehydrogenase, Parasite
Related Pathways
Microbiology/Virology, Metabolism, Others
Bioactivity
BRD7539B is a Dihydroorotate dehydrogenase (DHODH) inhibitor . RD7539 shows to target PfDHODH (IC50 = 0.033 μM) selectively over human (Hs) DHODH (IC50 > 50 μM) .
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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