General Information of the Compound
| Compound ID |
CP0423193
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| Compound Name |
Ac-WVEHRLKGELSRKGGVV[hArg]KNFVPTDVGPFAF-NH2
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| Synonyms |
Ac-WVEHRLKGELSRKGGVV[hArg]KNFVPTDVGPFAF-NH2
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| Structure |
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| Formula |
C166H254N48O39
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| Molecular Weight |
3546.155
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC1=O)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](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)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](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N1
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| InChI |
InChI=1S/C166H254N48O39/c1-86(2)69-112-148(238)192-104(51-31-35-63-178-125(220)60-58-110(146(236)202-117(75-100-79-176-85-187-100)150(240)194-108(144(234)199-112)54-38-66-181-166(174)175)197-159(249)133(90(9)10)209-153(243)116(189-95(17)217)74-99-78-182-102-48-28-27-47-101(99)102)140(230)185-82-127(222)190-109-57-59-124(219)177-62-34-30-50-103(191-142(232)107(53-37-65-180-165(172)173)195-155(245)120(84-215)206-149(239)113(70-87(3)4)200-145(109)235)139(229)184-80-126(221)183-81-128(223)207-132(89(7)8)161(251)210-134(91(11)12)160(250)196-106(52-32-36-64-179-164(170)171)141(231)193-105(49-29-33-61-167)143(233)203-118(76-123(168)218)151(241)201-115(73-98-45-25-20-26-46-98)152(242)211-135(92(13)14)163(253)214-68-40-56-122(214)157(247)212-136(94(16)216)162(252)205-119(77-130(225)226)154(244)208-131(88(5)6)158(248)186-83-129(224)213-67-39-55-121(213)156(246)204-114(72-97-43-23-19-24-44-97)147(237)188-93(15)138(228)198-111(137(169)227)71-96-41-21-18-22-42-96/h18-28,41-48,78-79,85-94,103-122,131-136,182,215-216H,29-40,49-77,80-84,167H2,1-17H3,(H2,168,218)(H2,169,227)(H,176,187)(H,177,219)(H,178,220)(H,183,221)(H,184,229)(H,185,230)(H,186,248)(H,188,237)(H,189,217)(H,190,222)(H,191,232)(H,192,238)(H,193,231)(H,194,240)(H,195,245)(H,196,250)(H,197,249)(H,198,228)(H,199,234)(H,200,235)(H,201,241)(H,202,236)(H,203,233)(H,204,246)(H,205,252)(H,206,239)(H,207,223)(H,208,244)(H,209,243)(H,210,251)(H,211,242)(H,212,247)(H,225,226)(H4,170,171,179)(H4,172,173,180)(H4,174,175,181)/t93-,94+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,131-,132-,133-,134-,135-,136-/m0/s1
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| InChIKey |
WKTOEIRIAWMLPL-KFCCYEGLSA-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
Clinical Information about the Compound