Tìm theo
Chymostatin
Thuốc Gốc
Small Molecule
CAS: 9076-44-2
CTHH: C31H41N7O6
PTK: 607.7005
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C31H41N7O6
Phân tử khối
607.7005
Monoisotopic mass
607.311832079
InChI
InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23-,24-,25-,26-/m1/s1
InChI Key
InChIKey=MRXDGVXSWIXTQL-ZFXZZAOISA-N
IUPAC Name
(2R)-2-({[(R)-[(4R)-2-imino-1,3-diazinan-4-yl]({[(1R)-3-methyl-1-{[(2R)-1-oxo-3-phenylpropan-2-yl]carbamoyl}butyl]carbamoyl})methyl]carbamoyl}amino)-3-phenylpropanoic acid
Traditional IUPAC Name
chymostatin
SMILES
CC(C)C[C@@H](NC(=O)[C@H](NC(=O)N[C@H](CC1=CC=CC=C1)C(O)=O)[C@H]1CCNC(=N)N1)C(=O)N[C@H](CC1=CC=CC=C1)C=O
Độ hòa tan
1.82e-02 g/l
logP
-0.39
logS
-4.5
pKa (strongest acidic)
3.71
pKa (Strongest Basic)
11.54
PSA
201.61 Å2
Refractivity
171.93 m3·mol-1
Polarizability
61.78 Å3
Rotatable Bond Count
15
H Bond Acceptor Count
9
H Bond Donor Count
8
Physiological Charge
0
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB01683
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936189
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507872
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C11308
ChemSpider
http://www.chemspider.com/Chemical-Structure.93476.html
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50210112
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