General Information of the Compound
| Compound ID |
CP0468321
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| Compound Name |
Ac-WVTH[Cit]LAGLLS[Cit]SGGVV[hArg]KNFVPTDVG[Thz]FAF-NH2
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| Structure |
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| Formula |
C159H244N44O41S
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| Molecular Weight |
3460.035
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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)N1CSC[C@H]1C(=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/C159H244N44O41S/c1-79(2)58-104(180-119(211)72-173-131(217)87(17)177-138(224)105(59-80(3)4)186-136(222)101(50-37-55-169-158(165)243)182-142(228)110(65-96-69-167-77-176-96)191-155(241)129(90(20)207)201-153(239)126(85(13)14)197-145(231)109(179-91(21)208)64-95-68-171-98-47-32-31-46-97(95)98)140(226)187-106(60-81(5)6)141(227)194-114(75-205)147(233)183-102(51-38-56-170-159(166)244)137(223)193-113(74-204)133(219)174-70-118(210)172-71-120(212)195-124(83(9)10)152(238)198-125(84(11)12)151(237)184-100(49-34-36-54-168-157(163)164)134(220)181-99(48-33-35-53-160)135(221)189-111(66-117(161)209)143(229)188-108(63-94-44-29-24-30-45-94)144(230)199-127(86(15)16)156(242)202-57-39-52-115(202)148(234)200-128(89(19)206)154(240)192-112(67-122(214)215)146(232)196-123(82(7)8)150(236)175-73-121(213)203-78-245-76-116(203)149(235)190-107(62-93-42-27-23-28-43-93)139(225)178-88(18)132(218)185-103(130(162)216)61-92-40-25-22-26-41-92/h22-32,40-47,68-69,77,79-90,99-116,123-129,171,204-207H,33-39,48-67,70-76,78,160H2,1-21H3,(H2,161,209)(H2,162,216)(H,167,176)(H,172,210)(H,173,217)(H,174,219)(H,175,236)(H,177,224)(H,178,225)(H,179,208)(H,180,211)(H,181,220)(H,182,228)(H,183,233)(H,184,237)(H,185,218)(H,186,222)(H,187,226)(H,188,229)(H,189,221)(H,190,235)(H,191,241)(H,192,240)(H,193,223)(H,194,227)(H,195,212)(H,196,232)(H,197,231)(H,198,238)(H,199,230)(H,200,234)(H,201,239)(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-,116-,123-,124-,125-,126-,127-,128-,129-/m0/s1
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| InChIKey |
XVJGYOMOUWIODA-BQWGFPJXSA-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