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Human enteropeptidase-IN-3

CAT: 0804-HY-149516Size: 1 EachDry Ice: NoHazardous: No
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Description
Human enteropeptidase-IN-3 is an enteropeptidase inhibitor. Human enteropeptidase-IN-3 exhibits enteropeptidase activity and long duration of inhibitory state. Human enteropeptidase-IN-3 can be used for intetinal digestive related diseases research[1].
CAS Number
1958037-36-9
UNSPSC
12352005
Target
Enteropeptidase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/human-enteropeptidase-in-3.html
Solubility
10 mM in DMSO
Smiles
OC(C[C@@H](C(O)=O)NC(C1=C2C(OC(C3=CC=C(NC(N)=N)C=C3CCCO2)=O)=CC=C1)=O)=O
Molecular Formula
C22H22N4O8
Molecular Weight
470.43
References & Citations
[1]Kikuchi F, et al. very of a novel series of medium-sized cyclic enteropeptidase inhibitors. Bioorg Med Chem. 2023 Aug 29;93:117462.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Human enteropeptidase-IN-3
CAS Number1958037-36-9
PubChem CID132052345
IUPAC Name(2S)-2-[[10-(diaminomethylideneamino)-13-oxo-7,8-dihydro-6H-benzo[e][1,8]benzodioxecine-4-carbonyl]amino]butanedioic acid
Molecular FormulaC22H22N4O8
Molecular Weight470.4
XLogP0.6
Topological Polar Surface Area204
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity815
SMILES
C1CC2=C(C=CC(=C2)N=C(N)N)C(=O)OC3=CC=CC(=C3OC1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C22H22N4O8/c23-22(24)25-12-6-7-13-11(9-12)3-2-8-33-18-14(4-1-5-16(18)34-21(13)32)19(29)26-15(20(30)31)10-17(27)28/h1,4-7,9,15H,2-3,8,10H2,(H,26,29)(H,27,28)(H,30,31)(H4,23,24,25)/t15-/m0/s1
InChIKey
ANRCLDWFMUYQBV-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of Human enteropeptidase-IN-3
CAS: 1958037-36-9
CID: 132052345
Formula: C22H22N4O8
MW: 470.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.4
XLogP30.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass470.14376367
Monoisotopic Mass470.14376367
Topological Polar Surface Area204 Ų
Heavy Atom Count34
Formal Charge0
Complexity815
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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