Tìm theo
PF-00356231
Các tên gọi khác (1) :
  • 3-phenyl-3-({[4-(4-pyridin-4-ylphenyl)thien-2-yl]carbonyl}amino)propanoic acid
Thuốc Gốc
Small Molecule
CTHH: C25H20N2O3S
PTK: 428.503
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C25H20N2O3S
Phân tử khối
428.503
Monoisotopic mass
428.119463206
InChI
InChI=1S/C25H20N2O3S/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19/h1-14,16,22H,15H2,(H,27,30)(H,28,29)/t22-/m1/s1
InChI Key
InChIKey=VMTJQZUZINLEKC-JOCHJYFZSA-N
IUPAC Name
(3R)-3-phenyl-3-({4-[4-(pyridin-4-yl)phenyl]thiophen-2-yl}formamido)propanoic acid
Traditional IUPAC Name
(3R)-3-phenyl-3-({4-[4-(pyridin-4-yl)phenyl]thiophen-2-yl}formamido)propanoic acid
SMILES
[H][C@](CC(O)=O)(NC(=O)C1=CC(=CS1)C1=CC=C(C=C1)C1=CC=NC=C1)C1=CC=CC=C1
Độ hòa tan
4.88e-04 g/l
logP
3.76
logS
-5.9
pKa (strongest acidic)
4.46
pKa (Strongest Basic)
5.19
PSA
79.29 Å2
Refractivity
120.11 m3·mol-1
Polarizability
46.01 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB03367
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=448942
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46504539
ChemSpider
http://www.chemspider.com/Chemical-Structure.395593.html
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