Beta-Dadf, Msa, Multisubstrate Adduct Inhibitor
Thuốc Gốc
Small Molecule
CTHH: C32H34N9O15P
PTK: 815.6374
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C32H34N9O15P
Phân tử khối
815.6374
Monoisotopic mass
815.191197975
InChI
InChI=1S/C32H34N9O15P/c33-27(47)24-19(41(13-35-24)30-26(46)25(45)20(56-30)12-55-57(52,53)54)8-9-21(42)40(11-15-3-6-17-23(36-15)29(49)39-32(34)38-17)16-4-1-14(2-5-16)28(48)37-18(31(50)51)7-10-22(43)44/h1-6,8-9,13,18,20,25-26,30,45-46H,7,10-12H2,(H2,33,47)(H,37,48)(H,43,44)(H,50,51)(H2,52,53,54)(H3,34,38,39,49)/b9-8+/t18-,20+,25+,26-,30-/m1/s1
InChI Key
InChIKey=XRZABKCMPVBQFX-PXOKFWMZSA-N
IUPAC Name
(2R)-2-({4-[(2E)-N-({2-amino-4-oxo-3H,4H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{4-carbamoyl-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid
Traditional IUPAC Name
(2R)-2-({4-[(2E)-N-({2-amino-4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid
SMILES
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1COP(O)(O)=O)N1C=NC(C(N)=O)=C1\C=C\C(=O)N(CC1=CC=C2N=C(N)NC(=O)C2=N1)C1=CC=C(C=C1)C(=O)N[C@H](CCC(O)=O)C(O)=O
Độ hòa tan
1.13e-01 g/l
logP
-3.5
logS
-3.9
pKa (strongest acidic)
1.21
pKa (Strongest Basic)
4.33
PSA
381.74 Å2
Refractivity
190.5 m3·mol-1
Polarizability
74.68 Å3
Rotatable Bond Count
16
H Bond Acceptor Count
18
H Bond Donor Count
10
Physiological Charge
-4
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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