Tìm theo
T-1249
Thuốc Gốc
Small Molecule
PTK: 5036.5637
T-1249 is the first members of a new class of anti-HIV drugs which is also called fusion inhibitors. It has received fast track designation from the FDA and is in Phase I/II clinical testing.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Phân tử khối
5036.5637
Monoisotopic mass
5033.502833871
InChI
InChI=1S/C235H341N57O67/c1-20-120(13)194(290-218(342)155(69-83-184(246)303)258-198(322)122(15)254-201(325)149(63-77-178(240)297)263-211(335)157(71-85-187(307)308)270-221(345)166(97-117(7)8)280-222(346)164(95-115(3)4)277-199(323)124(17)256-235(359)196(125(18)294)292-234(358)195(121(14)21-2)291-217(341)148(58-38-42-94-239)261-205(329)150(64-78-179(241)298)265-212(336)158(72-86-188(309)310)272-227(351)172(104-131-111-251-142-52-32-27-47-137(131)142)284-215(339)159(73-87-189(311)312)267-208(332)153(67-81-182(244)301)269-226(350)170(257-126(19)295)102-129-109-249-140-50-30-25-45-135(129)140)233(357)275-154(68-82-183(245)302)209(333)264-151(65-79-180(242)299)207(331)266-156(70-84-186(305)306)210(334)260-146(56-36-40-92-237)204(328)287-175(107-185(247)304)230(354)274-161(75-89-191(315)316)214(338)282-169(101-128-59-61-134(296)62-60-128)225(349)271-160(74-88-190(313)314)213(337)279-165(96-116(5)6)220(344)268-152(66-80-181(243)300)206(330)259-145(55-35-39-91-236)202(326)278-167(98-118(9)10)224(348)288-176(108-193(319)320)231(355)262-147(57-37-41-93-238)203(327)283-171(103-130-110-250-141-51-31-26-46-136(130)141)219(343)255-123(16)200(324)289-177(114-293)232(356)281-168(99-119(11)12)223(347)286-173(105-132-112-252-143-53-33-28-48-138(132)143)228(352)273-162(76-90-192(317)318)216(340)285-174(106-133-113-253-144-54-34-29-49-139(133)144)229(353)276-163(197(248)321)100-127-43-23-22-24-44-127/h22-34,43-54,59-62,109-113,115-125,145-177,194-196,249-253,293-294,296H,20-21,35-42,55-58,63-108,114,236-239H2,1-19H3,(H2,240,297)(H2,241,298)(H2,242,299)(H2,243,300)(H2,244,301)(H2,245,302)(H2,246,303)(H2,247,304)(H2,248,321)(H,254,325)(H,255,343)(H,256,359)(H,257,295)(H,258,322)(H,259,330)(H,260,334)(H,261,329)(H,262,355)(H,263,335)(H,264,333)(H,265,336)(H,266,331)(H,267,332)(H,268,344)(H,269,350)(H,270,345)(H,271,349)(H,272,351)(H,273,352)(H,274,354)(H,275,357)(H,276,353)(H,277,323)(H,278,326)(H,279,337)(H,280,346)(H,281,356)(H,282,338)(H,283,327)(H,284,339)(H,285,340)(H,286,347)(H,287,328)(H,288,348)(H,289,324)(H,290,342)(H,291,341)(H,292,358)(H,305,306)(H,307,308)(H,309,310)(H,311,312)(H,313,314)(H,315,316)(H,317,318)(H,319,320)/t120-,121-,122-,123-,124-,125+,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,194-,195-,196-/m0/s1
InChI Key
InChIKey=ZFEAMMNVDPDEGE-LGRGJMMZSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(C)=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O
logP
-16
pKa (strongest acidic)
2.7
PSA
2064.83 Å2
Refractivity
1268.84 m3·mol-1
Rotatable Bond Count
170
H Bond Acceptor Count
71
H Bond Donor Count
68
Physiological Charge
-4
Number of Rings
12
Bioavailability
0
MDDR-Like Rule
true
Cơ Chế Tác Dụng : T-1249 is the first members of a new class of anti-HIV drugs which is also called fusion inhibitors. It has received fast track designation from the FDA and is in Phase I/II clinical testing. T-1249 binds to a slightly different region of the HIV virus than Fuzeon (enfuvirtide). As a result,it exhibits activity against Fuzeon-resistant viruses. T-1249 is designed to block fusion of HIV with host cells before the virus enters the cell and begins its replication process.
Chỉ Định : Investigated for use/treatment in acquired immune deficiency syndrome (AIDS) and aids-related infections and HIV infection.
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB05413
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=16130644
ChemSpider
http://www.chemspider.com/Chemical-Structure.17287364.html
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