General Information of the Compound
| Compound ID |
CP0468320
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| Compound Name |
Ac-WVTH[Cit]LAGLLS[Cit]SGGVV[hArg]KNFVPTDVGP[1-Nal]AF-NH2
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| Structure |
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| Formula |
C163H251N47O39
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| Molecular Weight |
3493.091
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)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](CCCN=C(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)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/C163H251N47O39/c1-83(2)64-108(186-124(218)78-181-136(225)101-49-32-34-58-174-122(216)56-55-106(192-156(245)130(88(11)12)205-150(239)113(185-93(19)214)70-97-74-178-100-47-30-29-46-99(97)100)142(231)197-114(71-98-75-173-82-183-98)147(236)189-103(50-35-59-175-161(167)168)140(229)194-109(65-84(3)4)145(234)187-101)144(233)195-110(66-85(5)6)146(235)202-118(81-212)152(241)190-104(51-36-60-176-162(169)170)141(230)201-117(80-211)137(226)180-76-123(217)179-77-125(219)203-129(87(9)10)158(247)206-131(89(13)14)157(246)191-105(52-37-61-177-163(171)172)138(227)188-102(48-31-33-57-164)139(228)198-115(72-121(165)215)148(237)196-112(69-96-44-27-22-28-45-96)149(238)207-132(90(15)16)160(249)210-63-39-54-120(210)154(243)208-133(92(18)213)159(248)200-116(73-127(221)222)151(240)204-128(86(7)8)155(244)182-79-126(220)209-62-38-53-119(209)153(242)199-111(68-95-42-25-21-26-43-95)143(232)184-91(17)135(224)193-107(134(166)223)67-94-40-23-20-24-41-94/h20-30,40-47,74-75,82-92,101-120,128-133,178,211-213H,31-39,48-73,76-81,164H2,1-19H3,(H2,165,215)(H2,166,223)(H,173,183)(H,174,216)(H,179,217)(H,180,226)(H,181,225)(H,182,244)(H,184,232)(H,185,214)(H,186,218)(H,187,234)(H,188,227)(H,189,236)(H,190,241)(H,191,246)(H,192,245)(H,193,224)(H,194,229)(H,195,233)(H,196,237)(H,197,231)(H,198,228)(H,199,242)(H,200,248)(H,201,230)(H,202,235)(H,203,219)(H,204,240)(H,205,239)(H,206,247)(H,207,238)(H,208,243)(H,221,222)(H4,167,168,175)(H4,169,170,176)(H4,171,172,177)/t91-,92+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,128-,129-,130-,131-,132-,133-/m0/s1
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| InChIKey |
WKDDGDRRQCFTNX-BCDASJHGSA-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