Tìm theo
(R)—N[2-[1-(aminoiminomethyl)-3-piperidinyl]-1-oxoethyl]-4-(phenylethynyl)-l-phenylalanine methylest
Thuốc Gốc
Small Molecule
CTHH: C26H30N4O3
PTK: 446.5414
(R)—N[2-[1-(aminoiminomethyl)-3-piperidinyl]-1-oxoethyl]-4-(phenylethynyl)-l-phenylalanine methylester is a solid. This compound belongs to the stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. This substance targets the protein interleukin-2.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C26H30N4O3
Phân tử khối
446.5414
Monoisotopic mass
446.231790846
InChI
InChI=1S/C26H30N4O3/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19/h2-4,6-7,11-14,22-23H,5,8,15-18H2,1H3,(H3,27,28)(H,29,31)/t22-,23+/m0/s1
InChI Key
InChIKey=MRNGXYMKYHNMLV-XZOQPEGZSA-N
IUPAC Name
methyl (2R)-2-{2-[(3S)-1-carbamimidoylpiperidin-3-yl]acetamido}-3-[4-(2-phenylethynyl)phenyl]propanoate
Traditional IUPAC Name
methyl (2R)-2-{2-[(3S)-1-carbamimidoylpiperidin-3-yl]acetamido}-3-[4-(2-phenylethynyl)phenyl]propanoate
SMILES
COC(=O)[C@@H](CC1=CC=C(C=C1)C#CC1=CC=CC=C1)NC(=O)C[C@@H]1CCCN(C1)C(N)=N
Độ hòa tan
8.58e-03 g/l
logP
2.63
logS
-4.7
pKa (strongest acidic)
12.4
pKa (Strongest Basic)
11.87
PSA
108.51 Å2
Refractivity
133.33 m3·mol-1
Polarizability
49.75 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB03453
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=10765798
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508479
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50147974
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