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DP00477

CAT: 0804-HY-148383-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-148383-04Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
DP00477 is a potent IDO1 (indoleamine 2,3-dioxygenase 1) inhibitor with an IC50 value of 7.0 µM. DP00477 has the potential for the research of cancer[1].
CAS Number
169120-56-3
UNSPSC
12352005
Target
Indoleamine 2,3-Dioxygenase (IDO)
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/dp00477.html
Purity
98.21
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(NC1=CC=CC(C(F)(F)F)=C1)C(C#N)C(NC2=CC=CC=C2Cl)=S
Molecular Formula
C17H11ClF3N3OS
Molecular Weight
397.80
References & Citations
[1]Röhrig UF, et al. Detailed analysis and follow-up studies of a high-throughput screening for indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors. Eur J Med Chem. 2014 Sep 12;84:284-301.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
IDO1

Chemical Information

N-[3-(Trifluoromethyl)phenyl]-3-(2-chloroanilino)-2-cyano-3-thioxopropanamide
CAS Number169120-56-3
PubChem CID2806436
IUPAC Name3-(2-chloroanilino)-2-cyano-3-sulfanylidene-N-[3-(trifluoromethyl)phenyl]propanamide
Molecular FormulaC17H11ClF3N3OS
Molecular Weight397.8
XLogP5.3
Topological Polar Surface Area97
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity577
SMILES
C1=CC=C(C(=C1)NC(=S)C(C#N)C(=O)NC2=CC=CC(=C2)C(F)(F)F)Cl
InChI
InChI=1S/C17H11ClF3N3OS/c18-13-6-1-2-7-14(13)24-16(26)12(9-22)15(25)23-11-5-3-4-10(8-11)17(19,20)21/h1-8,12H,(H,23,25)(H,24,26)
InChIKey
JBTPUMQIJZGWRT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[3-(Trifluoromethyl)phenyl]-3-(2-chloroanilino)-2-cyano-3-thioxopropanamide
CAS: 169120-56-3
CID: 2806436
Formula: C17H11ClF3N3OS
MW: 397.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.8
XLogP35.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass397.0263453
Monoisotopic Mass397.0263453
Topological Polar Surface Area97 Ų
Heavy Atom Count26
Formal Charge0
Complexity577
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
GTR19212112DP00477

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