General Information of the Compound
| Compound ID |
CP0502288
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| Compound Name |
Ac-WVTH[Cit]LAGLLS[Cit]SGGVV[hArg]KNFVPTDVG[Pip]FAF-NH2
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| Structure |
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| Formula |
C161H249N45O41
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| Molecular Weight |
3471.037
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NC1(CCNCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C161H249N45O41/c1-81(2)62-106(183-120(214)76-176-132(220)89(17)180-139(227)107(63-82(3)4)189-137(225)103(50-37-57-172-159(167)246)185-143(231)112(69-98-73-170-80-179-98)193-155(243)130(92(20)210)204-153(241)127(87(13)14)200-146(234)111(182-93(21)211)68-97-72-174-100-47-32-31-46-99(97)100)141(229)190-108(64-83(5)6)142(230)196-116(79-208)148(236)186-104(51-38-58-173-160(168)247)138(226)195-115(78-207)134(222)177-74-119(213)175-75-121(215)198-125(85(9)10)152(240)201-126(86(11)12)151(239)187-102(49-34-36-56-171-158(165)166)135(223)184-101(48-33-35-55-162)136(224)192-113(70-118(163)212)144(232)191-109(66-95-42-27-23-28-43-95)145(233)202-128(88(15)16)156(244)206-61-39-52-117(206)149(237)203-129(91(19)209)154(242)194-114(71-123(217)218)147(235)199-124(84(7)8)150(238)178-77-122(216)205-161(53-59-169-60-54-161)157(245)197-110(67-96-44-29-24-30-45-96)140(228)181-90(18)133(221)188-105(131(164)219)65-94-40-25-22-26-41-94/h22-32,40-47,72-73,80-92,101-117,124-130,169,174,207-210H,33-39,48-71,74-79,162H2,1-21H3,(H2,163,212)(H2,164,219)(H,170,179)(H,175,213)(H,176,220)(H,177,222)(H,178,238)(H,180,227)(H,181,228)(H,182,211)(H,183,214)(H,184,223)(H,185,231)(H,186,236)(H,187,239)(H,188,221)(H,189,225)(H,190,229)(H,191,232)(H,192,224)(H,193,243)(H,194,242)(H,195,226)(H,196,230)(H,197,245)(H,198,215)(H,199,235)(H,200,234)(H,201,240)(H,202,233)(H,203,237)(H,204,241)(H,205,216)(H,217,218)(H4,165,166,171)(H3,167,172,246)(H3,168,173,247)/t89-,90-,91+,92+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,124-,125-,126-,127-,128-,129-,130-/m0/s1
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| InChIKey |
WSTAIVBXUZEMRO-BMASZNFDSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound