Tìm theo
RU84687
Các tên gọi khác (1) :
  • N-acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-3-formyl-O-phosphonotyrosinamide
Thuốc Gốc
Small Molecule
CTHH: C31H34N3O8P
PTK: 607.5907
RU84687 is a subnanomolar and Src SH2 selective binder.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C31H34N3O8P
Phân tử khối
607.5907
Monoisotopic mass
607.208351591
InChI
InChI=1S/C31H34N3O8P/c1-21(36)32-28(18-23-12-15-29(26(17-23)20-35)42-43(39,40)41)30(37)33-27-9-5-6-16-34(31(27)38)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,27-28H,5-6,9,16,18-19H2,1H3,(H,32,36)(H,33,37)(H2,39,40,41)/t27-,28+/m1/s1
InChI Key
InChIKey=SAFPHFWYRLLBFO-IZLXSDGUSA-N
IUPAC Name
{4-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-formylphenoxy}phosphonic acid
Traditional IUPAC Name
4-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-formylphenoxyphosphonic acid
SMILES
CC(=O)N[C@@H](CC1=CC=C(OP(O)(O)=O)C(C=O)=C1)C(=O)N[C@@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O
Độ hòa tan
7.44e-04 g/l
logP
2.62
logS
-5.9
pKa (strongest acidic)
1.75
pKa (Strongest Basic)
-1.4
PSA
162.34 Å2
Refractivity
160.05 m3·mol-1
Polarizability
62.11 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
7
H Bond Donor Count
4
Physiological Charge
-2
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB01678
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936188
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507550
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=14691
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