Inhibitor Bea388
Thuốc Gốc
Small Molecule
CTHH: C35H43N3O8
PTK: 633.7312
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C35H43N3O8
Phân tử khối
633.7312
Monoisotopic mass
633.305015367
InChI
InChI=1S/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26-,27+,28-,29-,30-,31+,32+/m1/s1
InChI Key
InChIKey=VZNNJZGVQVNHCM-QRAMLNDPSA-N
IUPAC Name
(2S,3R,4R,5S)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-2-methyl-1-(methylcarbamoyl)propyl]hexanediamide
Traditional IUPAC Name
inhibitor bea388
SMILES
CNC(=O)[C@@H](NC(=O)[C@@H](OCC1=CC=CC=C1)[C@H](O)[C@@H](O)[C@H](OCC1=CC=CC=C1)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12)C(C)C
Độ hòa tan
6.56e-02 g/l
logP
2.02
logS
-4
pKa (strongest acidic)
11.78
pKa (Strongest Basic)
-3.1
PSA
166.45 Å2
Refractivity
170.15 m3·mol-1
Polarizability
68.34 Å3
Rotatable Bond Count
15
H Bond Acceptor Count
8
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
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading