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Telotristat Etiprate

CAT: 0127-BUP13040-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP13040-01Size:5 mg
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CAS Number
1137608-69-5
Synonyms
LX1606 (Hippurate), LX 1606 Hippurate
Purity
=98%
Smiles
OC(=O)CNC(=O)c1ccccc1.CCOC(=O)[C@@H](N)Cc1ccc(cc1)-c1cc(O[C@H](c2ccc(Cl)cc2-n2ccc(C)n2)C(F)(F)F)nc(N)n1

Chemical Information

Telotristat Etiprate

Telotristat Etiprate is an orally bioavailable, small-molecule, tryptophan hydroxylase (TPH) inhibitor prodrug, with potential antiserotonergic activity. Upon administration, telotristat etiprate is converted to its active moiety, telotristat (LP-778902), which binds to and blocks the activity of TPH. This may result in a reduction in peripheral serotonin (5-HT) production and improvement of serotonin-mediated gastrointestinal effects such as severe diarrhea. TPH, the rate-limiting enzyme in serotonin biosynthesis, is overexpressed in carcinoid tumor cells.

CAS Number1137608-69-5
PubChem CID25253377
IUPAC Name2-benzamidoacetic acid;ethyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoate
Molecular FormulaC36H35ClF3N7O6
Molecular Weight754.2
Topological Polar Surface Area198
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Heavy Atom Count53
Formal Charge0
Complexity1020
SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)C2=CC(=NC(=N2)N)O[C@H](C3=C(C=C(C=C3)Cl)N4C=CC(=N4)C)C(F)(F)F)N.C1=CC=C(C=C1)C(=O)NCC(=O)O
InChI
InChI=1S/C27H26ClF3N6O3.C9H9NO3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37;11-8(12)6-10-9(13)7-4-2-1-3-5-7/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35);1-5H,6H2,(H,10,13)(H,11,12)/t20-,24+;/m0./s1
InChIKey
XSFPZBUIBYMVEA-CELUQASASA-N
Chemical Structure
2D Structure
2D structure of Telotristat Etiprate
CAS: 1137608-69-5
CID: 25253377
Formula: C36H35ClF3N7O6
MW: 754.2
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight754.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Exact Mass753.2289440
Monoisotopic Mass753.2289440
Topological Polar Surface Area198 Ų
Heavy Atom Count53
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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GTR19171797-01Telotristat Etiprate
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A10542-2Telotristat etiprate (LX 1606 Hippurate) 2mg
A10542-500Telotristat etiprate (LX 1606 Hippurate) 500mg
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