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TCMDC-135051 (TFA)

CAT: 0804-HY-126323ASize: 1 EachDry Ice: NoHazardous: No
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Description
TCMDC-135051 TFA is a highly selective and potent protein kinase PfCLK3 inhibitor with low off-target toxicity. TCMDC-135051 TFA prevents trophozoite-to-schizont transition, disrupts transcription and reduces transmission to the mosquito vector. TCMDC-135051 TFA has antiparasiticidal activity (EC50=320 nM) [1].
CAS Number
2571578-55-5
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/tcmdc-135051-tfa.html
Solubility
10 mM in DMSO
Smiles
O=C(O)C1=CC=C(C2=C3C(NC(C4=C(OC)C=CC(CN(CC)CC)=C4)=C3)=NC=C2)C=C1C(C)C.OC(C(F)(F)F)=O
Molecular Formula
C31H34F3N3O5
Molecular Weight
585.61
References & Citations
[1]Alam MM, et al. Validation of the protein kinase PfCLK3 as a multistage cross-species malarial drug target. Science. 2019 Aug 30;365 (6456) . pii: eaau1682.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Tcmdc-135051 tfa
CAS Number2571578-55-5
PubChem CID146026063
IUPAC Name4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC31H34F3N3O5
Molecular Weight585.6
Topological Polar Surface Area116
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count42
Formal Charge0
Complexity768
SMILES
CCN(CC)CC1=CC(=C(C=C1)OC)C2=CC3=C(C=CN=C3N2)C4=CC(=C(C=C4)C(=O)O)C(C)C.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C29H33N3O3.C2HF3O2/c1-6-32(7-2)17-19-8-11-27(35-5)25(14-19)26-16-24-21(12-13-30-28(24)31-26)20-9-10-22(29(33)34)23(15-20)18(3)4;3-2(4,5)1(6)7/h8-16,18H,6-7,17H2,1-5H3,(H,30,31)(H,33,34);(H,6,7)
InChIKey
QQIOPVVOIRCNFY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tcmdc-135051 tfa
CAS: 2571578-55-5
CID: 146026063
Formula: C31H34F3N3O5
MW: 585.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight585.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass585.24505568
Monoisotopic Mass585.24505568
Topological Polar Surface Area116 Ų
Heavy Atom Count42
Formal Charge0
Complexity768
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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