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ETD001

CAT: 0013-GTR19241231-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19241231-03Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ETD001 is a potent and long-acting epithelial sodium channel (ENaC) inhibitor, demonstrating an IC50 of 57.5 nM in human bronchial epithelial (HBE) cells. This compound is a valuable research tool for investigating ENaC biology and its role in cystic fibrosis, supporting both in vitro and preclinical in vivo studies.
CAS Number
2227484-71-9
Field of Research
Pharmacology & Drug Discovery
Smiles
C (C (O) =O) (F) (F) F.C (C ([O-]) =O) (F) (F) F.C (C) [N+]=1C=2C (N (CC) C1CNC (=O) C=3N=C4C (=NC3N) NC=C4) =CC=C (C (=O) N5CCC (N (C[C@@H] ([C@H] ([C@@H] ([C@@H] (CO) O) O) O) O) C[C@@H] ([C@H] ([C@@H] ([C@@H] (CO) O) O) O) O) CC5) C2
Molecular Formula
C41H57F6N9O16
Molecular Weight
1045.93
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-amino-N-[[5-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CAS Number2227484-71-9
PubChem CID169427267
IUPAC Name3-amino-N-[[5-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
Molecular FormulaC41H57F6N9O16
Molecular Weight1045.9
Topological Polar Surface Area409
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count26
Rotatable Bond Count19
Heavy Atom Count72
Formal Charge0
Complexity1440
SMILES
CCN1C2=C(C=CC(=C2)C(=O)N3CCC(CC3)N(C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)[N+](=C1CNC(=O)C4=NC5=C(NC=C5)N=C4N)CC.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)[O-]
InChI
InChI=1S/C37H55N9O12.2C2HF3O2/c1-3-45-22-6-5-19(13-23(22)46(4-2)28(45)14-40-36(57)29-34(38)42-35-21(41-29)7-10-39-35)37(58)43-11-8-20(9-12-43)44(15-24(49)30(53)32(55)26(51)17-47)16-25(50)31(54)33(56)27(52)18-48;2*3-2(4,5)1(6)7/h5-7,10,13,20,24-27,30-33,47-56H,3-4,8-9,11-12,14-18H2,1-2H3,(H3-,38,39,40,41,42,57);2*(H,6,7)/t24-,25-,26+,27+,30+,31+,32+,33+;;/m0../s1
InChIKey
KMKTYTISJOKXPA-NKVRUFHASA-N
Chemical Structure
2D Structure
2D structure of 3-amino-N-[[5-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CAS: 2227484-71-9
CID: 169427267
Formula: C41H57F6N9O16
MW: 1045.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1045.9
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count26
Rotatable Bond Count19
Exact Mass1045.38274574
Monoisotopic Mass1045.38274574
Topological Polar Surface Area409 Ų
Heavy Atom Count72
Formal Charge0
Complexity1440
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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