atrasentan

Iupac Name：oxozinc

Molecular Weight：81.4084

Modify Date.: 2022-03-21 07:06

Introduction: Palliative treatment of bone pain due tometastatic prostate cancer and disease progression (endothelin(ETA) receptor antagonist). atrasentanSupplier View more+

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1. Names and Identifiers

1.1 Name: atrasentan
1.2 Synonyms: (+)-A 127722 (2R,3R,4S)-(+)-2-(4-methoxyphenyl)-4-(1,3-benzodioxol-5-yl)-1-(N,N-di(n-butyl)aminocarbonylmethyl)-pyrrolidine-3-carboxylic acid (2R,3R,4S)-2-(4-methoxyphenyl)-4-(1,3-benzodioxol-5-yl)-1-(((N,N-dibutylamino)carbonyl)methyl)pyrrolidine-3-carboxylic acid (2R,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylic acid (2R,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (2S,3S,4R)-4-(1,3-BENZODIOXOL-5-YL)-1-[2-(DIBUTYLAMINO)-2-OXOETHYL]-2-(4-METHOXYPHENYL)PYRROLIDINE-3-CARBOXYLIC ACID [2R,3R,4S]-2-(4-methoxyphenyl)-4-(1,3-benzodioxol-5-yl)-1-[[(N,N-dibutylamino)-carboxyl]methyl]pyrrolidine-3-carboxylic acid A127722, CID 5310990 A-147627 Atrasentan (ABT-627)

1.3 CAS No.: 1314-13-2

1.4 CID: 14806

1.5 Molecular Formula: C₁₁H₁₃NO₃ (isomer)

1.6 Inchi: InChI=1S/O.Zn

1.7 InChkey: XLOMVQKBTHCTTD-UHFFFAOYSA-N

1.8 Canonical Smiles: O=[Zn]

1.9 Isomers Smiles: O=[Zn]

2. Properties

3.1 Density: 1.2

3.1 Melting point: 1975℃

3.1 Refractive index: 2.008~2.029

3.1 Flash Point: °C

3.1 Vapour pressure: 0 mm Hg (approx) (NIOSH, 2016)

3.1 Precise Quality: 79.92410

3.1 PSA: 17.07000

3.1 logP: -0.12130

3.1 pKa: 3.49±0.60(Predicted)

3. Use and Manufacturing

4.1 Usage: Palliative treatment of bone pain due tometastatic prostate cancer and disease progression (endothelin(ETA) receptor antagonist). atrasentanSupplier

4. Safety and Handling

5.1 Symbol: GHS02;GHS07;GHS09;

5.1 Signal Word: DANGER

5.1 Risk Statements: R50/53

5.1 Safety Statements: S60;S61

5.1 Packing Group: III

5.1 Hazard Class: 9

5.1 Hazard Declaration: H225; H319; H410

5.1 RIDADR: UN 3077 9/PG 3

5.1 Caution Statement: P273-P501

5.1 WGK Germany: 2

5.1 RTECS: ZH4810000

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H410 Very toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P273 Avoid release to the environment.
Response	P391 Collect spillage.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. Other Information

6.0 Uses: Palliative treatment of bone pain due to metastatic prostate cancer and disease progression (endothelin (ETA) receptor antagonist).

6.1 靶点: IC50: 0.055 nM (ET _A )

6.2 体外研究: Atrasentan (ABT-627, 0-50 μM) significantly inhibits LNCaP and C4-2b prostate cancer cell growth. ABT-627 in conbination with Taxotere elicits a significantly greater loss of viable prostate cancer cells relative to either agent alone and shows greater degree of down-regulation of the NF-κB DNA binding activity. Atrasentan profoundly induces several CYPs and drug transporters (e.g. 12-fold induction of CYP3A4 at 50 μM). It is a moderate P-gp inhibitor (IC ₅₀ in P388/dx cells=15.1±1.6 μM) and a weak BCRP inhibitor (IC ₅₀ in MDCKII-BCRP cells=59.8±11 μM).

6.3 体内研究: Atrasentan (3 mg/kg, p.o.) inhibits the pressor response induced by big endothelin-1 (1 nmol/kg) in pithed rats. Aatrasentan (ABT-627, 10 mg/kg, i.p.) as well as Taxotere alone inhibited the C4-2b tumor growth within the bone environment to some extent in the SCID-hu model.

7. Computational chemical data

Molecular Weight: 81.4084g/mol
Molecular Formula: C_₁₁H_₁₃NO_₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 79.924056
Monoisotopic Mass: 79.924056
Complexity: 2
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 17.1
Heavy Atom Count: 2
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcQAAIAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. Question & Answer

What are the ingredients in zinc oxide? Apr 19 2022
Zinc oxide ingredients Zinc oxide as a mixture with about 0.5% iron(III) oxide (Fe2O3) is called calamine and is used in calamine lotion. Two minerals, zincite and hemimorphite , have been historically called calamine.
Why does zinc oxide change its color from yellow to white when grinding it? Feb 23 2022
The color change zinc oxide is not due to grinding it, but is due to the change in temperature. Zinc oxide is thermochromic, and it changes from white to yellow when heated in air and reverts to white on cooling. This color change is caused by a small loss of oxygen to the environment at high tempe...
What is the reaction between zinc oxide and dilute sulphuric acid? Feb 21 2022
Zinc oxide is an amphoteric oxide which reacts with dilute sulphuric acid to produce zinc sulphate and water. ZnO +2 H2SO4 => Zn(SO4)2 + 2H2O
Can zinc oxide sunscreen irritate skin? Feb 20 2022
Sunscreens that use ingredients such as zinc oxide and titanium dioxide have not been reported to cause contact allergy . However, some people do not like to use products with these ingredients as they tend to be heavier creams that do not absorb well into the skin.

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