Tìm theo
2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID
Thuốc Gốc
Small Molecule
CTHH: C21H18N6O4S2
PTK: 482.535
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H18N6O4S2
Phân tử khối
482.535
Monoisotopic mass
482.083094474
InChI
InChI=1S/C21H18N6O4S2/c28-18(29)12-31-14-6-4-13(5-7-14)15-9-23-16(26-15)10-24-20(30)27-21-25-11-19(33-21)32-17-3-1-2-8-22-17/h1-9,11H,10,12H2,(H,23,26)(H,28,29)(H2,24,25,27,30)
InChI Key
InChIKey=SSXCWVOQWRUMGN-UHFFFAOYSA-N
IUPAC Name
2-(4-{2-[({[5-(pyridin-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl}amino)methyl]-1H-imidazol-4-yl}phenoxy)acetic acid
Traditional IUPAC Name
4-{2-[({[5-(pyridin-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl}amino)methyl]-1H-imidazol-4-yl}phenoxyacetic acid
SMILES
OC(=O)COC1=CC=C(C=C1)C1=CNC(CNC(=O)NC2=NC=C(SC3=NC=CC=C3)S2)=N1
Độ hòa tan
2.47e-03 g/l
logP
1.75
logS
-5.3
pKa (strongest acidic)
3.58
pKa (Strongest Basic)
5.19
PSA
142.12 Å2
Refractivity
123.38 m3·mol-1
Polarizability
49.17 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
7
H Bond Donor Count
4
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB08657
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=17758816
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99445128
ChemSpider
http://www.chemspider.com/Chemical-Structure.21378486.html
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