N-{3-[4-(3-Amino-Propyl)-Piperazin-1-Yl]-Propyl}-3-(2-Thiophen-2-Yl-Acetylamino)-5-(3,4,5-Trihydroxy
Thuốc Gốc
Small Molecule
CTHH: C29H43N5O8S
PTK: 621.745
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C29H43N5O8S
Phân tử khối
621.745
Monoisotopic mass
621.283234067
InChI
InChI=1S/C29H43N5O8S/c30-5-2-7-33-9-11-34(12-10-33)8-3-6-31-28(40)19-14-20(32-24(36)17-22-4-1-13-43-22)16-21(15-19)41-29-27(39)26(38)25(37)23(18-35)42-29/h1,4,13-16,23,25-27,29,35,37-39H,2-3,5-12,17-18,30H2,(H,31,40)(H,32,36)/t23-,25-,26+,27-,29-/m1/s1
InChI Key
InChIKey=ZIXIINLBMSXOQV-IOLXHVLYSA-N
IUPAC Name
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide
Traditional IUPAC Name
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide
SMILES
NCCCN1CCN(CCCNC(=O)C2=CC(NC(=O)CC3=CC=CS3)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)CC1
Độ hòa tan
1.39e-01 g/l
logP
-1.4
logS
-3.6
pKa (strongest acidic)
12.16
pKa (Strongest Basic)
10.17
PSA
190.08 Å2
Refractivity
162.38 m3·mol-1
Polarizability
67.79 Å3
Rotatable Bond Count
14
H Bond Acceptor Count
11
H Bond Donor Count
7
Physiological Charge
2
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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