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Inogatran

CAT: 0013-GTR19205576-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205576-02Size:50 mg
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Description
Inogatran is a synthetic, low-molecular-weight direct thrombin inhibitor. It has been utilized in research to study anticoagulation mechanisms and has demonstrated efficacy in experimental models of thrombosis, both in vitro and in animal (in vivo) studies.
CAS Number
155415-08-0
Field of Research
Protein Biochemistry
Smiles
C ([C@@H] (CC1CCCCC1) NCC (O) =O) (=O) N2[C@H] (C (NCCCNC (=N) N) =O) CCCC2
Molecular Formula
C21H38N6O4
Molecular Weight
438.56
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Inogatran

Inogatran is a small molecule drug. Inogatran has a monoisotopic molecular weight of 438.3 Da.

CAS Number155415-08-0
PubChem CID66005
IUPAC Name2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[3-(diaminomethylideneamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]acetic acid
Molecular FormulaC21H38N6O4
Molecular Weight438.6
XLogP-1.2
Topological Polar Surface Area163
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count31
Formal Charge0
Complexity631
SMILES
C1CCC(CC1)C[C@H](C(=O)N2CCCC[C@H]2C(=O)NCCCN=C(N)N)NCC(=O)O
InChI
InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1
InChIKey
CDPROXZBMHOBTQ-SJORKVTESA-N
Chemical Structure
2D Structure
2D structure of Inogatran
CAS: 155415-08-0
CID: 66005
Formula: C21H38N6O4
MW: 438.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.6
XLogP3-1.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass438.29545371
Monoisotopic Mass438.29545371
Topological Polar Surface Area163 Ų
Heavy Atom Count31
Formal Charge0
Complexity631
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

Alternative Products

CatalogName
MBS387768-01Inogatran
A13356-50Inogatran 50mg
A13356-25Inogatran 25mg
A13356-100Inogatran 100mg
A13356-10Inogatran 10mg
A13356-5Inogatran 5mg
A13356-1Inogatran 1mg

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