Tìm theo
T131
Các tên gọi khác (1) :
  • INT-131
Thuốc Gốc
Small Molecule
CTHH: C86H140N32O18S2
PTK: 1974.365
T131, an orally-administered therapy, is expected to lower blood glucose in type II diabetic patients by improving the body’s ability to respond to insulin. T131 is a selective modulator of PPARg (peroxisome proliferator activated receptor gamma), a receptor involved in regulating the body’s ability to respond to insulin. T131 is not structurally related to the thiazolidinedione class of PPARg agonists, which includes Actos and Avandia.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C86H140N32O18S2
Phân tử khối
1974.365
Monoisotopic mass
1973.046477216
InChI
InChI=1S/C86H140N32O18S2/c87-34-4-1-14-55-71(125)111-60(16-3-6-36-89)80(134)118-42-12-21-67(118)79(133)115-64(45-50-26-32-53(121)33-27-50)75(129)110-59(19-10-40-104-85(97)98)70(124)108-56(15-2-5-35-88)73(127)116-65(77(131)112-61(81(135)136)20-11-41-105-86(99)100)46-137-138-47-66(78(132)114-62(43-48-22-28-51(119)29-23-48)74(128)109-58(69(123)107-55)18-9-39-103-84(95)96)117-76(130)63(44-49-24-30-52(120)31-25-49)113-72(126)57(17-8-38-102-83(93)94)106-68(122)54(90)13-7-37-101-82(91)92/h22-33,54-67,119-121H,1-21,34-47,87-90H2,(H,106,122)(H,107,123)(H,108,124)(H,109,128)(H,110,129)(H,111,125)(H,112,131)(H,113,126)(H,114,132)(H,115,133)(H,116,127)(H,117,130)(H,135,136)(H4,91,92,101)(H4,93,94,102)(H4,95,96,103)(H4,97,98,104)(H4,99,100,105)/t54-,55-,56-,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,67-/m0/s1
InChI Key
InChIKey=UVXNDFHXUYTRBE-AHMHAWCVSA-N
IUPAC Name
(2S)-2-{[(3S,6S,9S,12R,17R,20S,23S,26S,29R,34aS)-17-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido]-9,26,29-tris(4-aminobutyl)-6,23-bis(3-carbamimidamidopropyl)-3,20-bis[(4-hydroxyphenyl)methyl]-1,4,7,10,18,21,24,27,30-nonaoxo-dotriacontahydropyrrolo[2,1-p]1,2-dithia-5,8,11,14,17,20,23,26,29-nonaazacyclodotriacontan-12-yl]formamido}-5-carbamimidamidopentanoic acid
Traditional IUPAC Name
(2S)-2-{[(3S,6S,9S,12R,17R,20S,23S,26S,29R,34aS)-17-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido]-9,26,29-tris(4-aminobutyl)-6,23-bis(3-carbamimidamidopropyl)-3,20-bis[(4-hydroxyphenyl)methyl]-1,4,7,10,18,21,24,27,30-nonaoxo-docosahydro-2H-pyrrolo[2,1-p]1,2-dithia-5,8,11,14,17,20,23,26,29-nonaazacyclodotriacontan-12-yl]formamido}-5-carbamimidamidopentanoic acid
SMILES
[H][C@@]12CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N
Độ hòa tan
9.00e-02 g/l
logP
-11
logS
-4.3
pKa (strongest acidic)
3.27
pKa (Strongest Basic)
12.66
PSA
881.08 Å2
Refractivity
565.8 m3·mol-1
Polarizability
208.03 Å3
Rotatable Bond Count
47
H Bond Acceptor Count
37
H Bond Donor Count
35
Physiological Charge
8
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Dược Lực Học : T131, an orally-administered therapy, is expected to lower blood glucose in type II diabetic patients by improving the body’s ability to respond to insulin. T131 is not structurally related to the thiazolidinedione class of PPARg agonists, which includes Actos and Avandia
Cơ Chế Tác Dụng : T131, an orally-administered therapy, is expected to lower blood glucose in type II diabetic patients by improving the body’s ability to respond to insulin. T131 is a selective modulator of PPARg (peroxisome proliferator activated receptor gamma), a receptor involved in regulating the body’s ability to respond to insulin. T131 is not structurally related to the thiazolidinedione class of PPARg agonists, which includes Actos and Avandia. T131 is a selective modulator of PPARg (peroxisome proliferator activated receptor gamma), a receptor involved in regulating the body’s ability to respond to insulin. T131 is not structurally related to the thiazolidinedione class of PPARg agonists, which includes Actos and Avandia
Độc Tính : In preclinical studies comparing T131 to Avandia, T131 demonstrated superior potency and an improved side effect profile. In these studies, T131 treatment did not result in fluid retention or cardiac hypertrophy. In Phase 1 studies with T131, all doses were well tolerated and no serious adverse events were observed.
Chỉ Định : Investigated for use/treatment in diabetes mellitus type 2.
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB05490
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=16145453
ChemSpider
http://www.chemspider.com/Chemical-Structure.17301924.html
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