China (Mainland)
Atrasentan CAS NO.173937-91-2
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Keywords
- ABT 627
- ABT-627
- Atrasentan [INN]
Quick Details
- ProName: Atrasentan
- CasNo: 173937-91-2
- Application: This chemical is called Atrasentan, an...
- ProductionCapacity: Metric Ton/Day
- Purity: 99
- Transportation: This chemical is called Atrasentan, an...
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Superiority
This chemical is called Atrasentan, and its systematic name is (2R,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid. With the molecular formula of C29H38N2O6, its molecular weight is 510.62. The CAS registry number of this chemical is 173937-91-2. Additionally, its classification code is Endothelin-receptor antagonist. It's an experimental drug that is being studied for the treatment of various types of cancer and an endothelin receptor antagonist selective for subtype A (ETA).
Other characteristics of the Atrasentan can be summarised as followings: (1)ACD/LogP: 5.80; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.5; (4)ACD/LogD (pH 7.4): 2.8; (5)ACD/BCF (pH 5.5): 75.68; (6)ACD/BCF (pH 7.4): 15.25; (7)ACD/KOC (pH 5.5): 171.52; (8)ACD/KOC (pH 7.4): 34.57; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 77.54 Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 139.98 cm3; (15)Molar Volume: 429.5 cm3; (16)Polarizability: 55.49×10-24cm3; (17)Surface Tension: 47.7 dyne/cm; (18)Density: 1.188 g/cm3; (19)Flash Point: 352.6 °C; (20)Enthalpy of Vaporization: 101.97 kJ/mol; (21)Boiling Point: 659.4 °C at 760 mmHg; (22)Vapour Pressure: 2.76E-18 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)[C@H]4[C@H](c1ccc(OC)cc1)N(CC(=O)N(CCCC)CCCC)C[C@@H]4c2ccc3OCOc3c2
2.InChI: InChI=1/C29H38N2O6/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)/t23-,27-,28+/m1/s1
3.InChIKey: MOTJMGVDPWRKOC-QPVYNBJUBX
Details
This chemical is called Atrasentan, and its systematic name is (2R,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid. With the molecular formula of C29H38N2O6, its molecular weight is 510.62. The CAS registry number of this chemical is 173937-91-2. Additionally, its classification code is Endothelin-receptor antagonist. It's an experimental drug that is being studied for the treatment of various types of cancer and an endothelin receptor antagonist selective for subtype A (ETA).
Other characteristics of the Atrasentan can be summarised as followings: (1)ACD/LogP: 5.80; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.5; (4)ACD/LogD (pH 7.4): 2.8; (5)ACD/BCF (pH 5.5): 75.68; (6)ACD/BCF (pH 7.4): 15.25; (7)ACD/KOC (pH 5.5): 171.52; (8)ACD/KOC (pH 7.4): 34.57; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 77.54 Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 139.98 cm3; (15)Molar Volume: 429.5 cm3; (16)Polarizability: 55.49×10-24cm3; (17)Surface Tension: 47.7 dyne/cm; (18)Density: 1.188 g/cm3; (19)Flash Point: 352.6 °C; (20)Enthalpy of Vaporization: 101.97 kJ/mol; (21)Boiling Point: 659.4 °C at 760 mmHg; (22)Vapour Pressure: 2.76E-18 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)[C@H]4[C@H](c1ccc(OC)cc1)N(CC(=O)N(CCCC)CCCC)C[C@@H]4c2ccc3OCOc3c2
2.InChI: InChI=1/C29H38N2O6/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)/t23-,27-,28+/m1/s1
3.InChIKey: MOTJMGVDPWRKOC-QPVYNBJUBX