Tìm theo
Inecalcitol
Các tên gọi khác (2) :
  • 19-nor-14-epi-23-yne-1,25 dihydroxyvitamin D3
  • TX522
Thuốc Gốc
Small Molecule
CTHH: C27H40O3
PTK: 412.6047
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C27H40O3
Phân tử khối
412.6047
Monoisotopic mass
412.297745146
InChI
InChI=1S/C27H40O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,7-9,12-13,15-17H2,1,3-5H3/b20-10-,21-11-/t18-,22-,23-,24-,25+,27-/m1/s1
InChI Key
InChIKey=BUDPDEVHCQIFNU-PUBYVPDWSA-N
IUPAC Name
(1R,3S,5Z)-5-{2-[(1R,3aR,4Z,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
Traditional IUPAC Name
(1R,3S,5Z)-5-{2-[(1R,3aR,4Z,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
SMILES
C=C1\C(=C/C=C2/CCC[C@@]3(C)[C@]2([H])CC[C@]3([H])[C@@](C)([H])CC#CC(C)(C)O)C[C@](O)([H])C[C@@]1(O)[H]
Độ hòa tan
2.58e-03 g/l
logP
4.09
logS
-5.2
pKa (strongest acidic)
14.33
pKa (Strongest Basic)
-2.7
PSA
60.69 Å2
Refractivity
125.74 m3·mol-1
Polarizability
49.74 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
3
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Cơ Chế Tác Dụng : Inecalcitol is an analogue of calcitriol, the naturally active metabolite of vitamin D. Calcitriol and their analogues activate the vitamin D receptor (VDR). Vitamin D has a major role in regulating calcium absorption from the gut, storage in mineral form in the bones, and excretion by the kidney and effectively prevents rickets in infants. Vitamin D and calcitriol can cause hypercalcemia at high or frequently repeated doses; in turn, hypercalcemia can cause kidney toxicity by accumulation of calcium-containing micro-crystals and heart and muscle dysfunction by impairing contractions. [Hybrigenics Website] The mechanism of action is currently unknown, but it is proposed that inecalcitol exerts its superagonistic action through enhancing coactivator binding by the VDR.
Chỉ Định : Investigated for use/treatment in prostate cancer, psoriasis and hyperparathyroidism.
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB04796
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46937021
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46504586
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