General Information of the Compound
| Compound ID |
CP0423198
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| Compound Name |
Ac-WVTH[Cit]LAGLLS[Cit]SGGVV[hArg]KNFVPTDVGP[Tic]AF-NH2
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| Structure |
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| Formula |
C161H246N44O41
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| Molecular Weight |
3454.006
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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)N1CCC[C@H]1C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C161H246N44O41/c1-80(2)60-106(182-121(213)74-175-133(219)88(17)179-140(226)107(61-81(3)4)188-138(224)103(50-36-56-171-160(167)245)184-143(229)111(67-98-71-169-79-178-98)192-156(242)131(91(20)209)202-154(240)128(86(13)14)198-146(232)110(181-92(21)210)65-97-70-173-100-47-31-30-46-99(97)100)141(227)189-108(62-82(5)6)142(228)195-115(78-207)148(234)185-104(51-37-57-172-161(168)246)139(225)194-114(77-206)135(221)176-72-120(212)174-73-122(214)196-126(84(9)10)153(239)199-127(85(11)12)152(238)186-102(49-33-35-55-170-159(165)166)136(222)183-101(48-32-34-54-162)137(223)191-112(68-119(163)211)144(230)190-109(64-94-42-26-23-27-43-94)145(231)200-129(87(15)16)158(244)204-59-38-52-116(204)149(235)201-130(90(19)208)155(241)193-113(69-124(216)217)147(233)197-125(83(7)8)151(237)177-75-123(215)203-58-39-53-117(203)157(243)205-76-96-45-29-28-44-95(96)66-118(205)150(236)180-89(18)134(220)187-105(132(164)218)63-93-40-24-22-25-41-93/h22-31,40-47,70-71,79-91,101-118,125-131,173,206-209H,32-39,48-69,72-78,162H2,1-21H3,(H2,163,211)(H2,164,218)(H,169,178)(H,174,212)(H,175,219)(H,176,221)(H,177,237)(H,179,226)(H,180,236)(H,181,210)(H,182,213)(H,183,222)(H,184,229)(H,185,234)(H,186,238)(H,187,220)(H,188,224)(H,189,227)(H,190,230)(H,191,223)(H,192,242)(H,193,241)(H,194,225)(H,195,228)(H,196,214)(H,197,233)(H,198,232)(H,199,239)(H,200,231)(H,201,235)(H,202,240)(H,216,217)(H4,165,166,170)(H3,167,171,245)(H3,168,172,246)/t88-,89-,90+,91+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,125-,126-,127-,128-,129-,130-,131-/m0/s1
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| InChIKey |
PCZWUGFFFWBYGH-CHGMVISMSA-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