Tìm theo
Enalkiren
Thuốc Gốc
Small Molecule
CAS: 113082-98-7
CTHH: C35H56N6O6
PTK: 656.8557
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C35H56N6O6
Phân tử khối
656.8557
Monoisotopic mass
656.426133554
InChI
InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1
InChI Key
InChIKey=KQXVERRYBYGQJZ-WRPDIKACSA-N
IUPAC Name
3-amino-N-[(1S)-1-{[(1S)-1-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-(4-methoxyphenyl)ethyl]-3-methylbutanamide
Traditional IUPAC Name
enalkiren
SMILES
COC1=CC=C(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)C=C1
Độ hòa tan
1.22e-02 g/l
logP
1.75
logS
-4.7
pKa (strongest acidic)
12.03
pKa (Strongest Basic)
9.58
PSA
191.69 Å2
Refractivity
180.16 m3·mol-1
Polarizability
72.65 Å3
Rotatable Bond Count
18
H Bond Acceptor Count
8
H Bond Donor Count
7
Physiological Charge
1
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Dữ Kiện Thương Mại
Nhà Sản Xuất
  • Công ty :
    Sản phẩm biệt dược : ENALKIREN
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB03395
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=60594
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46505948
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C07466
KEGG Drug
http://www.genome.jp/dbget-bin/www_bget?drug:D03738
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50006202
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