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171714-84-4

Basic Information
CAS No.: 171714-84-4
Name: Darusentan
Article Data: 5
Molecular Structure:
Molecular Structure of 171714-84-4 (Darusentan)
Formula: C22H22N2O6
Molecular Weight: 410.426
Synonyms: Benzenepropanoicacid, a-[(4,6-dimethoxy-2-pyrimidinyl)oxy]-b-methoxy-b-phenyl-, (S)-;
Density: 1.269 g/cm3
Boiling Point: 587.307 °C at 760 mmHg
Flash Point: 308.993 °C
PSA: 100.00000
LogP: 2.91600
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History

 Darusentan's application in the cancer field is licensed by  Myogen in June 2003. In May 2007, a randomized, double-blind, active control, parallel assignment, safety and efficacy phase III trial was initiated in subjects who had completed the maintenance period of the DAR-312 study.

Specification

The Darusentan, with the CAS registry number 171714-84-4, is also known as (2S)-2-[(4,6-Dimethoxy-2-pyrimidinyl)oxy]-3-methoxy-3,3-diphenylpropanoic acid. This chemical's molecular formula is C22H22N2O6 and molecular weight is 410.42. What's more, its IUPAC name is called (2S)-2-(4,6-Dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid. This chemical is a endothelin receptor antagonist.

Physical properties about Darusentan are: (1)ACD/LogP: 1.456; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.00; (4)ACD/LogD (pH 7.4): -2.29; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 100 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 108.095 cm3; (15)Molar Volume: 323.423 cm3; (16)Polarizability: 42.852×10-24cm3; (17)Surface Tension: 50.468 dyne/cm; (18)Density: 1.269 g/cm3; (19)Flash Point: 308.993 °C; (20)Enthalpy of Vaporization: 92.234 kJ/mol; (21)Boiling Point: 587.307 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)[C@@H](Oc1nc(OC)cc(OC)n1)C(OC)(c2ccccc2)c3ccccc3
(2) InChI: InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
(3) InChIKey: FEJVSJIALLTFRP-LJQANCHMSA-N