Tìm theo
Pralnacasan
Các tên gọi khác (1) :
  • HMR 3480
Thuốc Gốc
Small Molecule
CAS: 192755-52-5
CTHH: C26H29N5O7
PTK: 523.5378
Pralnacasan is an orally bioavailable pro-drug of a potent, non-peptide inhibitor of interleukin-1beta converting enzyme (ICE).
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C26H29N5O7
Phân tử khối
523.5378
Monoisotopic mass
523.206698307
InChI
InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/t17-,18-,19-,26+/m0/s1
InChI Key
InChIKey=CXAGHAZMQSCAKJ-WAHHBDPQSA-N
IUPAC Name
N-[(4S,7S)-4-{[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl}-6,10-dioxo-octahydro-1H-pyridazino[1,2-a][1,2]diazepin-7-yl]isoquinoline-1-carboxamide
Traditional IUPAC Name
N-[(4S,7S)-4-{[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl}-6,10-dioxo-hexahydro-1H-pyridazino[1,2-a][1,2]diazepin-7-yl]isoquinoline-1-carboxamide
SMILES
CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)C1=NC=CC2=CC=CC=C12
Độ hòa tan
3.87e-01 g/l
logP
0.07
logS
-3.1
pKa (strongest acidic)
12.26
pKa (Strongest Basic)
1.49
PSA
147.24 Å2
Refractivity
131.03 m3·mol-1
Polarizability
52.27 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
7
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
5
Bioavailability
1
MDDR-Like Rule
true
Dược Lực Học : Pralnacasan is a potent, non-peptide inhibitor of interleukin-1beta converting enzyme (ICE). Pralnacasan is an oral, anti-cytokine drug candidate licensed for development by Aventis Pharma from Vertex Pharmaceuticals. In November 2003, Aventis and Vertex Pharmaceuticals announced that they had voluntarily suspended the phase II clinical trials of pralnacasan due to results from an animal toxicity study that demonstrated liver abnormalities after a nine-month exposure to pralnacasan at high doses. While no similar liver toxicity has been seen to date in human trials, the companies will evaluate the animal toxicity results before proceeding with the phase II clinical program.
Cơ Chế Tác Dụng : Pralnacasan is an orally bioavailable pro-drug of a potent, non-peptide inhibitor of interleukin-1beta converting enzyme (ICE). Pralnacasan inhibits interleukin-1beta converting enzyme (ICE), an enzyme that regulates the production of IL-1 and IFN gamma - intercellular mediators that initiate and sustain the process of inflammation. Inhibiting ICE may be an effective strategy for curtailing damaging inflammatory processes common to a number of acute and chronic conditions, such as rheumatoid arthritis (RA) and osteoarthritis.
Dược Động Học :
▧ Absorption :
Orally bioavailable
Chỉ Định : For the treatment of rheumatoid arthritis (RA).
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB04875
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=153270
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=10251744
ChemSpider
http://www.chemspider.com/Chemical-Structure.135089.html
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50189360
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