Tìm theo
(9r,10r)-9-(S-Glutathionyl)-10-Hydroxy-9,10-Dihydrophenanthrene
Thuốc Gốc
Small Molecule
CTHH: C24H27N3O7S
PTK: 501.552
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C24H27N3O7S
Phân tử khối
501.552
Monoisotopic mass
501.156970923
InChI
InChI=1S/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/t17-,18+,21+,22+/m0/s1
InChI Key
InChIKey=JNNIZILNBMPOAC-XHIHJMKYSA-N
IUPAC Name
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(9R,10R)-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanyl}ethyl]carbamoyl}butanoic acid
Traditional IUPAC Name
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(9R,10R)-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanyl}ethyl]carbamoyl}butanoic acid
SMILES
N[C@@H](CCC(=O)N[C@H](CS[C@H]1[C@H](O)C2=CC=CC=C2C2=CC=CC=C12)C(=O)NCC(O)=O)C(O)=O
Độ hòa tan
3.10e-02 g/l
logP
-2.2
logS
-4.2
pKa (strongest acidic)
1.8
pKa (Strongest Basic)
9.31
PSA
179.05 Å2
Refractivity
127.88 m3·mol-1
Polarizability
49.61 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
8
H Bond Donor Count
6
Physiological Charge
-1
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB01834
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936232
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46504778
ChemSpider
http://www.chemspider.com/Chemical-Structure.3819077.html
... loading
... loading