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atrasentan structure
atrasentan structure

atrasentan

Iupac Name:oxozinc
CAS No.: 1314-13-2
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+
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

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: C11H13NO3
  • 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
  • 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.
  • 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...
  • 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
  • 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.