General Information of the Compound
| Compound ID |
CP0502289
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| Compound Name |
Ac-WVTH[Cit]LAGLLS[Cit]SGGVV[hArg]KNFVPTDVG[betaPro]FAF-NH2
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| Structure |
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| Formula |
C161H248N44O41
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| Molecular Weight |
3456.022
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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]1CC(=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/C161H248N44O41/c1-81(2)61-107(183-122(214)76-175-134(220)89(17)179-141(227)108(62-82(3)4)189-139(225)104(52-37-57-171-160(167)245)185-145(231)113(68-98-73-169-80-178-98)193-157(243)132(92(20)209)203-155(241)129(87(13)14)199-148(234)112(181-93(21)210)67-97-72-173-101-49-32-31-48-100(97)101)143(229)190-109(63-83(5)6)144(230)196-117(79-207)150(236)186-105(53-38-58-172-161(168)246)140(226)195-116(78-206)136(222)176-74-121(213)174-75-123(215)197-127(85(9)10)154(240)200-128(86(11)12)153(239)187-103(51-34-36-56-170-159(165)166)137(223)184-102(50-33-35-55-162)138(224)192-114(70-119(163)211)146(232)191-111(66-96-45-29-24-30-46-96)147(233)201-130(88(15)16)158(244)205-60-40-54-118(205)151(237)202-131(91(19)208)156(242)194-115(71-125(217)218)149(235)198-126(84(7)8)152(238)177-77-124(216)204-59-39-47-99(204)69-120(212)182-110(65-95-43-27-23-28-44-95)142(228)180-90(18)135(221)188-106(133(164)219)64-94-41-25-22-26-42-94/h22-32,41-46,48-49,72-73,80-92,99,102-118,126-132,173,206-209H,33-40,47,50-71,74-79,162H2,1-21H3,(H2,163,211)(H2,164,219)(H,169,178)(H,174,213)(H,175,220)(H,176,222)(H,177,238)(H,179,227)(H,180,228)(H,181,210)(H,182,212)(H,183,214)(H,184,223)(H,185,231)(H,186,236)(H,187,239)(H,188,221)(H,189,225)(H,190,229)(H,191,232)(H,192,224)(H,193,243)(H,194,242)(H,195,226)(H,196,230)(H,197,215)(H,198,235)(H,199,234)(H,200,240)(H,201,233)(H,202,237)(H,203,241)(H,217,218)(H4,165,166,170)(H3,167,171,245)(H3,168,172,246)/t89-,90-,91+,92+,99-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,126-,127-,128-,129-,130-,131-,132-/m0/s1
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| InChIKey |
SOWMXKUFQKSPDN-FIOBAEFOSA-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