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PPO-IN-2

CAT: 0013-GTR19218611-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19218611-02Size:50 mg
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Description
PPO-IN-2 is a potent small molecule inhibitor of protoporphyrinogen IX oxidase (PPO), demonstrating an inhibitory constant (Ki) of 16 nM. It serves as a valuable research tool for investigating herbicide mechanisms and studying porphyrin biosynthesis in plant and microbial systems, applicable in both in vitro enzymatic assays and cellular studies.
CAS Number
1879036-88-0
Field of Research
Metabolism Research
Smiles
O=C (OC) CSC1=NC=2C=C (C (F) =CC2S1) N3N=C4C (=C3Cl) CCCC4
Molecular Formula
C17H15ClFN3O2S2
Molecular Weight
411.9
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ppo-IN-2
CAS Number1879036-88-0
PubChem CID168476112
IUPAC Namemethyl 2-[[5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate
Molecular FormulaC17H15ClFN3O2S2
Molecular Weight411.9
XLogP5.4
Topological Polar Surface Area111
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity534
SMILES
COC(=O)CSC1=NC2=CC(=C(C=C2S1)F)N3C(=C4CCCCC4=N3)Cl
InChI
InChI=1S/C17H15ClFN3O2S2/c1-24-15(23)8-25-17-20-12-7-13(10(19)6-14(12)26-17)22-16(18)9-4-2-3-5-11(9)21-22/h6-7H,2-5,8H2,1H3
InChIKey
UHOCNZGENLYDAP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ppo-IN-2
CAS: 1879036-88-0
CID: 168476112
Formula: C17H15ClFN3O2S2
MW: 411.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight411.9
XLogP35.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass411.0278249
Monoisotopic Mass411.0278249
Topological Polar Surface Area111 Ų
Heavy Atom Count26
Formal Charge0
Complexity534
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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