General Information of the Compound
| Compound ID |
CP0927092
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| Compound Name |
Ac-WVTH[Cit]LAGLLS[Cit]SGGVV[hArg]KNFVPTDVGpFAF-NH2
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| Structure |
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| Formula |
C160H246N44O41
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| Molecular Weight |
3441.995
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)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(=O)N[C@H](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(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](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)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
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| InChI |
InChI=1S/C160H246N44O41/c1-80(2)61-105(181-120(212)75-174-132(218)88(17)178-139(225)106(62-81(3)4)187-137(223)102(51-37-57-170-159(166)244)183-143(229)111(68-97-72-168-79-177-97)192-156(242)130(91(20)208)202-154(240)127(86(13)14)198-146(232)110(180-92(21)209)67-96-71-172-99-48-32-31-47-98(96)99)141(227)188-107(63-82(5)6)142(228)195-115(78-206)148(234)184-103(52-38-58-171-160(167)245)138(224)194-114(77-205)134(220)175-73-119(211)173-74-121(213)196-125(84(9)10)153(239)199-126(85(11)12)152(238)185-101(50-34-36-56-169-158(164)165)135(221)182-100(49-33-35-55-161)136(222)190-112(69-118(162)210)144(230)189-109(66-95-45-29-24-30-46-95)145(231)200-128(87(15)16)157(243)204-60-40-54-117(204)150(236)201-129(90(19)207)155(241)193-113(70-123(215)216)147(233)197-124(83(7)8)151(237)176-76-122(214)203-59-39-53-116(203)149(235)191-108(65-94-43-27-23-28-44-94)140(226)179-89(18)133(219)186-104(131(163)217)64-93-41-25-22-26-42-93/h22-32,41-48,71-72,79-91,100-117,124-130,172,205-208H,33-40,49-70,73-78,161H2,1-21H3,(H2,162,210)(H2,163,217)(H,168,177)(H,173,211)(H,174,218)(H,175,220)(H,176,237)(H,178,225)(H,179,226)(H,180,209)(H,181,212)(H,182,221)(H,183,229)(H,184,234)(H,185,238)(H,186,219)(H,187,223)(H,188,227)(H,189,230)(H,190,222)(H,191,235)(H,192,242)(H,193,241)(H,194,224)(H,195,228)(H,196,213)(H,197,233)(H,198,232)(H,199,239)(H,200,231)(H,201,236)(H,202,240)(H,215,216)(H4,164,165,169)(H3,166,170,244)(H3,167,171,245)/t88-,89-,90+,91+,100-,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 |
RLKYTIXOYWIXQK-PDXYFPODSA-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