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CYP3A4-IN-5

CAT: 0931-T212068-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T212068-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
70619-09-9
Target
Parasite
Related Pathways
Microbiology/Virology
Bioactivity
CYP3A4-IN-5 (Compound 5p) is a potent inhibitor of Leishmania major pteridine reductase 1 (Lm PTR1), with an IC50 value of 12.77 μM. This compound holds potential for research in parasitic infections.
Smiles
FC1=CC=C(C=NNC(=S)NC=2C=NC=CC2)C=C1
Molecular Formula
C13H11FN4S
Molecular Weight
274.32
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-[(4-Fluorophenyl)methylideneamino]-3-(3-pyridinyl)thiourea
CAS Number70619-09-9
PubChem CID2408608
IUPAC Name1-[(4-fluorophenyl)methylideneamino]-3-pyridin-3-ylthiourea
Molecular FormulaC13H11FN4S
Molecular Weight274.32
XLogP2.2
Topological Polar Surface Area81.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count19
Formal Charge0
Complexity316
SMILES
C1=CC(=CN=C1)NC(=S)NN=CC2=CC=C(C=C2)F
InChI
InChI=1S/C13H11FN4S/c14-11-5-3-10(4-6-11)8-16-18-13(19)17-12-2-1-7-15-9-12/h1-9H,(H2,17,18,19)
InChIKey
HQOQIUZLQCWHRZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-[(4-Fluorophenyl)methylideneamino]-3-(3-pyridinyl)thiourea
CAS: 70619-09-9
CID: 2408608
Formula: C13H11FN4S
MW: 274.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight274.32
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass274.06884570
Monoisotopic Mass274.06884570
Topological Polar Surface Area81.4 Ų
Heavy Atom Count19
Formal Charge0
Complexity316
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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