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DSM705 (hydrochloride)

CAT: 0804-HY-132171A-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-132171A-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
DSM705 hydrochloride, an orally active antimalarial compound, is a pyrrole-based Dihydroorotate Dehydrogenase (DHODH) inhibitor. DSM705 hydrochloride exhibits nanomolar potency against Plasmodium DHODH and Plasmodium parasites (IC50=95, 52 nM for P. falciparum and P. vivax DHODH, respectively), with no inhibition of mammalian DHODHs[1].
CAS Number
2989908-08-7
UNSPSC
12352005
Target
Dihydroorotate Dehydrogenase; Parasite
Type
Reference compound
Related Pathways
Anti-infection; Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/dsm705-hydrochloride.html
Purity
99.56
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
C[C@H](C1=NC=NN1)NC(C2=C(C(C3(C4=CC=C(N=C4)C(F)(F)F)CC3)=CN2)C)=O.[H]Cl
Molecular Formula
C19H20ClF3N6O
Molecular Weight
440.85
References & Citations
[1]Palmer MJ, et, al. Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series. J Med Chem. 2021 May 13;64 (9) :6085-6136.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Plasmodium

Chemical Information

DSM705 (hydrochloride)
CAS Number2989908-08-7
PubChem CID162679250
IUPAC Name3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]-1H-pyrrole-2-carboxamide;hydrochloride
Molecular FormulaC19H20ClF3N6O
Molecular Weight440.8
Topological Polar Surface Area99.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity613
SMILES
CC1=C(NC=C1C2(CC2)C3=CN=C(C=C3)C(F)(F)F)C(=O)N[C@H](C)C4=NC=NN4.Cl
InChI
InChI=1S/C19H19F3N6O.ClH/c1-10-13(8-24-15(10)17(29)27-11(2)16-25-9-26-28-16)18(5-6-18)12-3-4-14(23-7-12)19(20,21)22;/h3-4,7-9,11,24H,5-6H2,1-2H3,(H,27,29)(H,25,26,28);1H/t11-;/m1./s1
InChIKey
RHFZUAKKIHNLHI-RFVHGSKJSA-N
Chemical Structure
2D Structure
2D structure of DSM705 (hydrochloride)
CAS: 2989908-08-7
CID: 162679250
Formula: C19H20ClF3N6O
MW: 440.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass440.1339215
Monoisotopic Mass440.1339215
Topological Polar Surface Area99.4 Ų
Heavy Atom Count30
Formal Charge0
Complexity613
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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