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Atrasentan hydrochloride

CAT: 1568-C01737-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:1568-C01737-5mgSize:5 mg
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CAS Number
195733-43-8
Synonyms
ABT-627 hydrochloride, (+) -A 127722 hydrochloride, A-147627 hydrochloride
Additionnal Information
Atrasentan hydrochloride (ABT-627 hydrochloride) is a selective endothelin A receptor antagonist with an IC50 of 0.0551 nM for ETA.

Chemical Information

Atrasentan Hydrochloride

Atrasentan Hydrochloride is the orally available hydrochloride salt of pyrrolidine-3-carboxylic acid with potential antineoplastic activity. As a selective antagonist of the endothelin-A (ETA) receptor, atrasentan binds selectively to the ETA receptor, which may result in inhibition of endothelin-induced angiogenesis and tumor cell proliferation.

CAS Number195733-43-8
PubChem CID159595
IUPAC Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
Molecular FormulaC29H39ClN2O6
Molecular Weight547.1
Topological Polar Surface Area88.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Heavy Atom Count38
Formal Charge0
Complexity734
SMILES
CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4.Cl
InChI
InChI=1S/C29H38N2O6.ClH/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20;/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34);1H/t23-,27-,28+;/m1./s1
InChIKey
IJFUJIFSUKPWCZ-SQMFDTLJSA-N
Chemical Structure
2D Structure
2D structure of Atrasentan Hydrochloride
CAS: 195733-43-8
CID: 159595
Formula: C29H39ClN2O6
MW: 547.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight547.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass546.2496647
Monoisotopic Mass546.2496647
Topological Polar Surface Area88.5 Ų
Heavy Atom Count38
Formal Charge0
Complexity734
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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