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DS-3801b

CAT: 0013-GTR19185597-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19185597-02Size:5 mg
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Description
DS-3801b is a non-macrolide, N-methylaniline-structured agonist of the GPR38 receptor. It is a research tool compound used to investigate the receptor's role in gastrointestinal motility and secretion, applicable in both in vitro and in vivo models for functional GI disorder studies.
CAS Number
1369412-66-7
Product Name Alternative
DS3801, DS-3801, DS3801b
Field of Research
Pharmacology & Drug Discovery
Purity
99.21% (May vary between batches)
Solubility
DMSO:80 mg/mL (171.81 mM)
Smiles
N (C (=O) [C@@H]1CC[C@@H] (OC2=CC (CO) =CC=C2) CC1) (C) C3=CC (C) =C (CN4C[C@H] (C) NCC4) C=C3
Molecular Formula
C28H39N3O3
Molecular Weight
465.63
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Cyclohexanecarboxamide, 4-(3-(hydroxymethyl)phenoxy)-N-methyl-N-(3-methyl-4-(((3S)-3-methyl-1-piperazinyl)methyl)phenyl)-, trans-
CAS Number1369412-66-7
PubChem CID56960876
IUPAC Name4-[3-(hydroxymethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
Molecular FormulaC28H39N3O3
Molecular Weight465.6
XLogP3.3
Topological Polar Surface Area65
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity638
SMILES
C[C@H]1CN(CCN1)CC2=C(C=C(C=C2)N(C)C(=O)C3CCC(CC3)OC4=CC=CC(=C4)CO)C
InChI
InChI=1S/C28H39N3O3/c1-20-15-25(10-7-24(20)18-31-14-13-29-21(2)17-31)30(3)28(33)23-8-11-26(12-9-23)34-27-6-4-5-22(16-27)19-32/h4-7,10,15-16,21,23,26,29,32H,8-9,11-14,17-19H2,1-3H3/t21-,23?,26?/m0/s1
InChIKey
XCVUPJBVKKACQB-ZMWWRJPQSA-N
Chemical Structure
2D Structure
2D structure of Cyclohexanecarboxamide, 4-(3-(hydroxymethyl)phenoxy)-N-methyl-N-(3-methyl-4-(((3S)-3-methyl-1-piperazinyl)methyl)phenyl)-, trans-
CAS: 1369412-66-7
CID: 56960876
Formula: C28H39N3O3
MW: 465.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight465.6
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass465.29914211
Monoisotopic Mass465.29914211
Topological Polar Surface Area65 Ų
Heavy Atom Count34
Formal Charge0
Complexity638
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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