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TCMDC-135051

CAT: 0804-HY-126323-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-126323-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
TCMDC-135051 is a highly selective and potent protein kinase PfCLK3 inhibitor with low off-target toxicity. TCMDC-135051 prevents trophozoite-to-schizont transition, disrupts transcription and reduces transmission to the mosquito vector. TCMDC-135051 has antiparasiticidal activity (EC50=320 nM) [1].
CAS Number
2413716-15-9
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.html
Concentration
10mM
Purity
99.90
Solubility
DMSO : 100 mg/mL (ultrasonic)
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
Molecular Formula
C29H33N3O3
Molecular Weight
471.59
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
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

CID 139035060
CAS Number2413716-15-9
PubChem CID139035060
IUPAC Name4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
Molecular FormulaC29H33N3O3
Molecular Weight471.6
XLogP3.5
Topological Polar Surface Area78.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity684
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
InChI
InChI=1S/C29H33N3O3/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/h8-16,18H,6-7,17H2,1-5H3,(H,30,31)(H,33,34)
InChIKey
XKLPRHHLSQBUIC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 139035060
CAS: 2413716-15-9
CID: 139035060
Formula: C29H33N3O3
MW: 471.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight471.6
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass471.25219192
Monoisotopic Mass471.25219192
Topological Polar Surface Area78.5 Ų
Heavy Atom Count35
Formal Charge0
Complexity684
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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