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CVS 738

CAT: 0804-HY-117703Size: 1 EachDry Ice: NoHazardous: No
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Description
CVS 738 is the desmethyl form of CVS 1123, which is also the major active metabolite of CVS 1123[1][2].
CAS Number
151275-15-9
UNSPSC
12352005
Target
Endogenous Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Neuroscience-Neuromodulation
Field of Research
Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/cvs-738.html
Smiles
CCCC(CCC)C(N[C@@H](CC(O)=O)C(N1[C@@H](CCC1)C(N[C@H](C=O)CCCNC(N)=N)=O)=O)=O
Molecular Formula
C23H40N6O6
Molecular Weight
496.60
References & Citations
[1]Mendoza CB, et al. Quantitation of an orally available thrombin inhibitor in rat, monkey and human plasma and in human urine by high-performance liquid chromatography and fluorescent post-column derivatization of arginine. J Chromatogr A. 1997 Feb 21;762 (1-2) :299-310. |[2]Rebello S S, et al. CVS-1123, a direct thrombin inhibitor, prevents occlusive arterial and venous thrombosis in a canine model of vascular injury[J]. Journal of cardiovascular pharmacology, 1997, 29 (2) : 240-249.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Cvs 738

structure in first source

CAS Number151275-15-9
PubChem CID132930
IUPAC Name(3S)-4-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carbonyl]amino]-4-oxo-3-(2-propylpentanoylamino)butanoic acid
Molecular FormulaC23H40N6O6
Molecular Weight496.6
XLogP-1.9
Topological Polar Surface Area197
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count16
Heavy Atom Count35
Formal Charge0
Complexity764
SMILES
CCCC(CCC)C(=O)N[C@@H](CC(=O)O)C(=O)NC(=O)[C@@H]1CCCN1[C@@H](CCCN=C(N)N)C=O
InChI
InChI=1S/C23H40N6O6/c1-3-7-15(8-4-2)20(33)27-17(13-19(31)32)21(34)28-22(35)18-10-6-12-29(18)16(14-30)9-5-11-26-23(24)25/h14-18H,3-13H2,1-2H3,(H,27,33)(H,31,32)(H4,24,25,26)(H,28,34,35)/t16-,17-,18-/m0/s1
InChIKey
CRHKGQIDYFCEIW-BZSNNMDCSA-N
Chemical Structure
2D Structure
2D structure of Cvs 738
CAS: 151275-15-9
CID: 132930
Formula: C23H40N6O6
MW: 496.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight496.6
XLogP3-1.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count16
Exact Mass496.30093302
Monoisotopic Mass496.30093302
Topological Polar Surface Area197 Ų
Heavy Atom Count35
Formal Charge0
Complexity764
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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