Tìm theo
Aplidine
Các tên gọi khác (2) :
  • DDB
  • Dehydrodidemnin B
Thuốc điều trị ung thư
Thuốc Gốc
Small Molecule
CAS: 137219-37-5
CTHH: C57H87N7O15
PTK: 1110.3386
Aplidine is a compound found in tunicates which shows promise in shrinking tumors in pancreatic, stomach, bladder, and prostate cancers. The specific marine organism is Aplidium albicans. Aplidine consists of peptide molecules. In addition to the cancers mentioned above it is also under consideration as a treatment for some types of leukemia. [Wikipedia]
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C57H87N7O15
Phân tử khối
1110.3386
Monoisotopic mass
1109.626015149
InChI
InChI=1S/C57H87N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-34,36,39-44,46-47,49,66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34+,36-,39-,40-,41-,42+,43?,44-,46+,47+,49-/m0/s1
InChI Key
InChIKey=UUSZLLQJYRSZIS-GHRWIAHFSA-N
IUPAC Name
(2R)-N-[(6S,7R,10R,11S,15S,17R,20S,25aS)-10-[(2S)-butan-2-yl]-11-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,17-trimethyl-20-(2-methylpropyl)-1,4,8,13,16,18,21-heptaoxo-15-(propan-2-yl)-docosahydro-1H-pyrrolo[2,1-f]1,15-dioxa-4,7,10,20-tetraazacyclotricosan-7-yl]-4-methyl-2-{N-methyl-1-[(2S)-1-(2-oxopropanoyl)pyrrolidin-2-yl]formamido}pentanamide
Traditional IUPAC Name
(2R)-N-[(6S,7R,10R,11S,15S,17R,20S,25aS)-10-[(2S)-butan-2-yl]-11-hydroxy-15-isopropyl-3-[(4-methoxyphenyl)methyl]-2,6,17-trimethyl-20-(2-methylpropyl)-1,4,8,13,16,18,21-heptaoxo-tetradecahydro-3H-pyrrolo[2,1-f]1,15-dioxa-4,7,10,20-tetraazacyclotricosan-7-yl]-4-methyl-2-{N-methyl-1-[(2S)-1-(2-oxopropanoyl)pyrrolidin-2-yl]formamido}pentanamide
SMILES
[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)C(=O)[C@@H](OC(=O)C[C@H](O)[C@]([H])(NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)C(C)=O)[C@H](C)OC(=O)C(CC1=CC=C(OC)C=C1)N(C)C2=O)[C@@H](C)CC)C(C)C
Độ hòa tan
2.01e-02 g/l
logP
3.98
logS
-4.7
pKa (strongest acidic)
10.88
pKa (Strongest Basic)
-3.1
PSA
284.74 Å2
Refractivity
288.14 m3·mol-1
Polarizability
117.92 Å3
Rotatable Bond Count
15
H Bond Acceptor Count
13
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Cơ Chế Tác Dụng : Aplidine is a compound found in tunicates which shows promise in shrinking tumors in pancreatic, stomach, bladder, and prostate cancers. The specific marine organism is Aplidium albicans. Aplidine consists of peptide molecules. In addition to the cancers mentioned above it is also under consideration as a treatment for some types of leukemia. [Wikipedia] Aplidine inhibits the growth and induces apoptosis in MOLT-4 cells through the indirect inhibition of VEGF secretion which blocks the VEGF/VEGFR-1 autocrine loop necessary for the growth of these cells.
Dược Động Học :

▧ Metabolism :
Hepatic
Chỉ Định : Intended for the treatment of various forms of cancer.
Dữ Kiện Thương Mại
Nhà Sản Xuất
  • Công ty :
    Sản phẩm biệt dược : Aplidin
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB04977
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=5459174
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=8142211
ChemSpider
http://www.chemspider.com/Chemical-Structure.4573001.html
Wikipedia
http://en.wikipedia.org/wiki/Aplidine
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