Tìm theo
4-((3r,4s,5r)-4-Amino-3,5-Dihydroxy-Hex-1-Ynyl)-5-Fluoro-3-[1-(3-Methoxy-1h-Pyrrol-2-Yl)-Meth-(Z)-Yl
Thuốc Gốc
Small Molecule
CTHH: C20H20FN3O4
PTK: 385.3889
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H20FN3O4
Phân tử khối
385.3889
Monoisotopic mass
385.143784348
InChI
InChI=1S/C20H20FN3O4/c1-10(25)19(22)16(26)6-3-11-13(21)4-5-14-18(11)12(20(27)24-14)9-15-17(28-2)7-8-23-15/h4-5,7-10,16,19,23,25-26H,22H2,1-2H3,(H,24,27)/b12-9-/t10-,16-,19+/m1/s1
InChI Key
InChIKey=RAKYKJWUUUKCCW-MPLBGYFPSA-N
IUPAC Name
(3Z)-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-yn-1-yl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one
Traditional IUPAC Name
(3Z)-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-yn-1-yl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILES
[H][C@](C)(O)[C@]([H])(N)[C@]([H])(O)C#CC1=C(F)C=CC2=C1\C(=C\C1=C(OC)C=CN1)C(=O)N2
Độ hòa tan
2.01e-02 g/l
logP
1.01
logS
-4.3
pKa (strongest acidic)
11.32
pKa (Strongest Basic)
8.9
PSA
120.6 Å2
Refractivity
101.5 m3·mol-1
Polarizability
39.02 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
5
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB03737
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=5288222
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46505468
ChemSpider
http://www.chemspider.com/Chemical-Structure.4450427.html
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=10109
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