General Information of the Compound
| Compound ID |
CP0423196
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| Compound Name |
Ac-WVTH[Cit]LAGLLS[Cit]SGGVV[hArg]KNFVPTDVGP[Bip]AF-NH2
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| Structure |
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| Formula |
C166H250N44O41
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| Molecular Weight |
3518.093
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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)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C166H250N44O41/c1-84(2)65-111(187-126(218)79-180-138(224)92(17)184-145(231)112(66-85(3)4)193-143(229)108(51-37-61-176-165(172)250)189-149(235)117(72-103-76-174-83-183-103)198-162(248)136(95(20)214)208-160(246)133(90(13)14)204-152(238)116(186-96(21)215)71-102-75-178-105-48-32-31-47-104(102)105)147(233)194-113(67-86(5)6)148(234)201-121(82-212)154(240)190-109(52-38-62-177-166(173)251)144(230)200-120(81-211)140(226)181-77-125(217)179-78-127(219)202-131(88(9)10)159(245)205-132(89(11)12)158(244)191-107(50-34-36-60-175-164(170)171)141(227)188-106(49-33-35-59-167)142(228)196-118(73-124(168)216)150(236)195-115(69-98-43-27-23-28-44-98)151(237)206-134(91(15)16)163(249)210-64-40-54-123(210)156(242)207-135(94(19)213)161(247)199-119(74-129(221)222)153(239)203-130(87(7)8)157(243)182-80-128(220)209-63-39-53-122(209)155(241)197-114(70-99-55-57-101(58-56-99)100-45-29-24-30-46-100)146(232)185-93(18)139(225)192-110(137(169)223)68-97-41-25-22-26-42-97/h22-32,41-48,55-58,75-76,83-95,106-123,130-136,178,211-214H,33-40,49-54,59-74,77-82,167H2,1-21H3,(H2,168,216)(H2,169,223)(H,174,183)(H,179,217)(H,180,224)(H,181,226)(H,182,243)(H,184,231)(H,185,232)(H,186,215)(H,187,218)(H,188,227)(H,189,235)(H,190,240)(H,191,244)(H,192,225)(H,193,229)(H,194,233)(H,195,236)(H,196,228)(H,197,241)(H,198,248)(H,199,247)(H,200,230)(H,201,234)(H,202,219)(H,203,239)(H,204,238)(H,205,245)(H,206,237)(H,207,242)(H,208,246)(H,221,222)(H4,170,171,175)(H3,172,176,250)(H3,173,177,251)/t92-,93-,94+,95+,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122+,123-,130-,131-,132-,133-,134-,135-,136-/m0/s1
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| InChIKey |
HFYGCIQZEDEPQW-GGAWCDIVSA-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