Inhibitor Bea428
Thuốc Gốc
Small Molecule
CTHH: C42H52N6O8
PTK: 768.8977
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
768.8977
Monoisotopic mass
768.38466267
InChI
InChI=1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-11-15-29(16-12-27)31-9-7-19-45-21-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-13-17-30(18-14-28)32-10-8-20-46-22-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35-,36-,37+,38+/m1/s1
InChI Key
InChIKey=FOBRXMROTNVGST-WNCSSQJPSA-N
IUPAC Name
(2S,3R,4R,5S)-3,4-dihydroxy-N,N'-bis[(1R)-2-methyl-1-(methylcarbamoyl)propyl]-2,5-bis({[4-(pyridin-3-yl)phenyl]methoxy})hexanediamide
Traditional IUPAC Name
inhibitor bea428
SMILES
CNC(=O)[C@H](NC(=O)[C@@H](OCC1=CC=C(C=C1)C1=CC=CN=C1)[C@H](O)[C@@H](O)[C@H](OCC1=CC=C(C=C1)C1=CC=CN=C1)C(=O)N[C@H](C(C)C)C(=O)NC)C(C)C
Độ hòa tan
6.24e-03 g/l
logP
2.04
logS
-5.1
pKa (strongest acidic)
11.62
pKa (Strongest Basic)
5.03
PSA
201.1 Å2
Refractivity
208.85 m3·mol-1
Polarizability
84.36 Å3
Rotatable Bond Count
19
H Bond Acceptor Count
10
H Bond Donor Count
6
Physiological Charge
0
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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