General Information of the Compound
| Compound ID |
CP0467356
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| Compound Name |
Ac-WVTH[Cit]LAGLLS[Cit]SGGVV[hArg]KNFVPTDVG[Aib]FAF-NH2
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| Structure |
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| Formula |
C159H246N44O41
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| Molecular Weight |
3429.984
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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](CCCCN=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)NC(C)(C)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/C159H246N44O41/c1-79(2)60-104(180-118(211)74-173-130(217)87(17)177-137(224)105(61-80(3)4)186-135(222)101(52-39-57-169-157(165)243)182-141(228)110(67-96-71-167-78-176-96)190-153(240)128(90(20)207)201-151(238)125(85(13)14)197-144(231)109(179-91(21)208)66-95-70-171-98-49-34-33-48-97(95)98)139(226)187-106(62-81(5)6)140(227)193-114(77-205)146(233)183-102(53-40-58-170-158(166)244)136(223)192-113(76-204)132(219)174-72-117(210)172-73-119(212)195-123(83(9)10)150(237)198-124(84(11)12)149(236)184-100(51-36-38-56-168-156(163)164)133(220)181-99(50-35-37-55-160)134(221)189-111(68-116(161)209)142(229)188-107(64-93-44-29-25-30-45-93)143(230)199-126(86(15)16)154(241)203-59-41-54-115(203)147(234)200-127(89(19)206)152(239)191-112(69-121(214)215)145(232)196-122(82(7)8)148(235)175-75-120(213)202-159(22,23)155(242)194-108(65-94-46-31-26-32-47-94)138(225)178-88(18)131(218)185-103(129(162)216)63-92-42-27-24-28-43-92/h24-34,42-49,70-71,78-90,99-115,122-128,171,204-207H,35-41,50-69,72-77,160H2,1-23H3,(H2,161,209)(H2,162,216)(H,167,176)(H,172,210)(H,173,217)(H,174,219)(H,175,235)(H,177,224)(H,178,225)(H,179,208)(H,180,211)(H,181,220)(H,182,228)(H,183,233)(H,184,236)(H,185,218)(H,186,222)(H,187,226)(H,188,229)(H,189,221)(H,190,240)(H,191,239)(H,192,223)(H,193,227)(H,194,242)(H,195,212)(H,196,232)(H,197,231)(H,198,237)(H,199,230)(H,200,234)(H,201,238)(H,202,213)(H,214,215)(H4,163,164,168)(H3,165,169,243)(H3,166,170,244)/t87-,88-,89+,90+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,122-,123-,124-,125-,126-,127-,128-/m0/s1
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| InChIKey |
NZFVRRONVMHYFC-ZBHBYNLDSA-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