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Ibodutant

CAT: 0931-T16039-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T16039-02Size:50 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
522664-63-7
Target
Others, Neurokinin receptor
Related Pathways
GPCR/G Protein, Neuroscience, Others
Bioactivity
Ibodutant is an effective and selective tachykinin NK2 receptor antagonist (pKi: 10.1) .
Smiles
N(C(=O)C=1SC=2C(C1)=CC=C(C)C2)C3(C(N[C@H](CC4=CC=CC=C4)C(NCC5CCN(CC6CCOCC6)CC5)=O)=O)CCCC3
Molecular Formula
C37H48N4O4S
Molecular Weight
644.87
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ibodutant

Ibodutant has been used in trials studying the treatment of Irritable Bowel Syndrome and Irritable Bowel Syndrome With Diarrhea.

CAS Number522664-63-7
PubChem CID11527495
IUPAC Name6-methyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
Molecular FormulaC37H48N4O4S
Molecular Weight644.9
XLogP6
Topological Polar Surface Area128
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count46
Formal Charge0
Complexity1020
SMILES
CC1=CC2=C(C=C1)C=C(S2)C(=O)NC3(CCCC3)C(=O)N[C@H](CC4=CC=CC=C4)C(=O)NCC5CCN(CC5)CC6CCOCC6
InChI
InChI=1S/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t31-/m1/s1
InChIKey
YQYSVMKCMIUCHY-WJOKGBTCSA-N
Chemical Structure
2D Structure
2D structure of Ibodutant
CAS: 522664-63-7
CID: 11527495
Formula: C37H48N4O4S
MW: 644.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight644.9
XLogP36
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass644.33962720
Monoisotopic Mass644.33962720
Topological Polar Surface Area128 Ų
Heavy Atom Count46
Formal Charge0
Complexity1020
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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