Tìm theo
BMS068645
Thuốc Gốc
Small Molecule
CAS: 250386-15-3
CTHH: C23H30N6O6
PTK: 486.5209
BMS068645 is a selective A2a adenosine receptor agonist designed for use as a pharmacologic stress agent in cardiac perfusion imaging studies. It is developed by Bristol-Myers Squibb and is in phase II of clinical trials.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C23H30N6O6
Phân tử khối
486.5209
Monoisotopic mass
486.222682722
InChI
InChI=1S/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12?,13?,16?,17?,18-,22+/m0/s1
InChI Key
InChIKey=FLEVIENZILQUKB-FFFDGBMNSA-N
IUPAC Name
methyl 4-(3-{6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-9H-purin-2-yl}prop-2-yn-1-yl)cyclohexane-1-carboxylate
Traditional IUPAC Name
methyl 4-(3-{6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl}prop-2-yn-1-yl)cyclohexane-1-carboxylate
SMILES
CCNC(=O)[C@H]1O[C@H](C(O)C1O)N1C=NC2=C(N)N=C(N=C12)C#CCC1CCC(CC1)C(=O)OC
Độ hòa tan
1.16e-01 g/l
logP
0.89
logS
-3.6
pKa (strongest acidic)
12.39
pKa (Strongest Basic)
2.97
PSA
174.71 Å2
Refractivity
121.62 m3·mol-1
Polarizability
50.82 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
9
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Cơ Chế Tác Dụng : BMS068645 is a selective A2a adenosine receptor agonist designed for use as a pharmacologic stress agent in cardiac perfusion imaging studies. It is developed by Bristol-Myers Squibb and is in phase II of clinical trials. BMS068645 is designed to selectively stimulate the A2a adenosine receptor responsible for coronary vasodilation. Research to date suggests that this compound could potentially reduce or eliminate side effects associated with currently available pharmacologic stress agents that are not selective for the A2a adenosine receptor.
Chỉ Định : Investigated for use/treatment in cardiovascular disorders and inflammatory disorders (unspecified).
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB05009
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=6456013
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=10560395
ChemSpider
http://www.chemspider.com/Chemical-Structure.4958252.html
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