Inhibitor Bea403
Thuốc Gốc
Small Molecule
CTHH: C38H38F2N2O8
PTK: 688.7137
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
688.7137
Monoisotopic mass
688.259622612
InChI
InChI=1S/C38H38F2N2O8/c39-27-15-7-3-11-23(27)19-49-35(37(47)41-31-25-13-5-1-9-21(25)17-29(31)43)33(45)34(46)36(50-20-24-12-4-8-16-28(24)40)38(48)42-32-26-14-6-2-10-22(26)18-30(32)44/h1-16,29-36,43-46H,17-20H2,(H,41,47)(H,42,48)/t29-,30-,31-,32-,33-,34-,35+,36+/m1/s1
InChI Key
InChIKey=LYHLPPXMBKMSSZ-PJSYSMRHSA-N
IUPAC Name
(2S,3R,4R,5S)-2,5-bis[(2-fluorophenyl)methoxy]-3,4-dihydroxy-N,N'-bis[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide
Traditional IUPAC Name
inhibitor bea403
SMILES
O[C@H]([C@@H](O)[C@H](OCC1=CC=CC=C1F)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12)[C@H](OCC1=CC=CC=C1F)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12
Độ hòa tan
2.82e-02 g/l
logP
3.15
logS
-4.4
pKa (strongest acidic)
11.05
pKa (Strongest Basic)
-3.1
PSA
157.58 Å2
Refractivity
177.85 m3·mol-1
Polarizability
70.24 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
8
H Bond Donor Count
6
Physiological Charge
0
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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