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S-18326

CAT: 0013-GTR19242464-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19242464-02Size:50 mg
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Description
S-18326 is a selective, small-molecule thrombin inhibitor developed for research into thromboembolic diseases. It is utilized in both in vitro enzymatic assays and in vivo thrombosis models to study anticoagulant mechanisms and potential therapeutic applications.
CAS Number
167843-21-2
Smiles
N (C ([C@@H] (CC1=CC=CC=C1) NC (C) =O) =O) (CC (N[C@@H] (CCCNC (=N) N) B (O) O) =O) C2CCCC2
Molecular Formula
C23H37BN6O5
Molecular Weight
488.39
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

S-18326

structure in first source

CAS Number167843-21-2
PubChem CID9891654
IUPAC Name[(1R)-1-[[2-[[(2R)-2-acetamido-3-phenylpropanoyl]-cyclopentylamino]acetyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid
Molecular FormulaC23H37BN6O5
Molecular Weight488.4
Topological Polar Surface Area183
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Heavy Atom Count35
Formal Charge0
Complexity721
SMILES
B([C@H](CCCN=C(N)N)NC(=O)CN(C1CCCC1)C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C)(O)O
InChI
InChI=1S/C23H37BN6O5/c1-16(31)28-19(14-17-8-3-2-4-9-17)22(33)30(18-10-5-6-11-18)15-21(32)29-20(24(34)35)12-7-13-27-23(25)26/h2-4,8-9,18-20,34-35H,5-7,10-15H2,1H3,(H,28,31)(H,29,32)(H4,25,26,27)/t19-,20+/m1/s1
InChIKey
XSHCQGJMSFRKKN-UXHICEINSA-N
Chemical Structure
2D Structure
2D structure of S-18326
CAS: 167843-21-2
CID: 9891654
Formula: C23H37BN6O5
MW: 488.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Exact Mass488.2918485
Monoisotopic Mass488.2918485
Topological Polar Surface Area183 Ų
Heavy Atom Count35
Formal Charge0
Complexity721
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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