Tìm theo
Anatibant
Các tên gọi khác (1) :
  • LF16-0687MS
Thuốc Gốc
Small Molecule
CAS: 209733-45-9
CTHH: C34H36Cl2N6O5S
PTK: 711.658
Anatibant is a selective, very potent, small-molecule Bradykinin B2 receptor antagonist. It is developed for the for the treatment of traumatic brain injury (TBI).
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C34H36Cl2N6O5S
Phân tử khối
711.658
Monoisotopic mass
710.184494396
InChI
InChI=1S/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44)
InChI Key
InChIKey=XUHBBTKJWIBQMY-UHFFFAOYSA-N
IUPAC Name
N-{3-[(4-carbamimidoylphenyl)formamido]propyl}-1-[(2,4-dichloro-3-{[(2,4-dimethylquinolin-8-yl)oxy]methyl}benzene)sulfonyl]pyrrolidine-2-carboxamide
Traditional IUPAC Name
N-{3-[(4-carbamimidoylphenyl)formamido]propyl}-1-(2,4-dichloro-3-{[(2,4-dimethylquinolin-8-yl)oxy]methyl}benzenesulfonyl)pyrrolidine-2-carboxamide
SMILES
CC1=NC2=C(C=CC=C2OCC2=C(Cl)C=CC(=C2Cl)S(=O)(=O)N2CCCC2C(=O)NCCCNC(=O)C2=CC=C(C=C2)C(N)=N)C(C)=C1
Độ hòa tan
6.54e-04 g/l
logP
3.97
logS
-6
pKa (strongest acidic)
13.51
pKa (Strongest Basic)
10.94
PSA
167.57 Å2
Refractivity
196.94 m3·mol-1
Polarizability
75.02 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
8
H Bond Donor Count
4
Physiological Charge
1
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Cơ Chế Tác Dụng : Anatibant is a selective, very potent, small-molecule Bradykinin B2 receptor antagonist. It is developed for the for the treatment of traumatic brain injury (TBI). Anatibant is a new potent and selective non-peptide antagonist of the bradyknin B2 receptor. Anatibant crosses the blood brain barrier, reduces brain edema formation and brain damage, and improves neurological function following experimental traumatic brain injury. The underlying mechanisms are still not well understood. So far bradykinin B2 receptor-mediated neuroprotection was mainly explained by the reduction of vascular permeability and subsequent reduction of post-ischemic or post-traumatic brain edema.
Dược Động Học :

▧ Protein binding :
>97.7%
Chỉ Định : Investigated for use/treatment in traumatic brain injuries.
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB05038
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=3025957
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=23927468
ChemSpider
http://www.chemspider.com/Chemical-Structure.2291585.html
... loading
... loading