General Information of the Compound
| Compound ID |
CP0525356
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| Compound Name |
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(pent-4-ynoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-[[1-[2-[[7-[[2-[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(pent-4-ynoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]triazol-1-yl]acetyl]amino]-4-[[2-[[2-[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(pent-4-ynoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]triazol-1-yl]acetyl]amino]acetyl]amino]-4-[(3-amino-3-oxopropyl)carbamoyl]heptyl]amino]-2-oxoethyl]triazol-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C157H205N39O33
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| Molecular Weight |
3166.607
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| Canonical SMILES |
CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cn(CC(=O)NCCCC(CCCNC(=O)Cn2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)nn2)(NC(=O)CNC(=O)Cn2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)nn2)C(=O)NCCC(N)=O)nn1
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| InChI |
InChI=1S/C157H205N39O33/c1-13-19-63-124(191(10)153(226)121(81-103-87-165-109-57-37-34-54-106(103)109)178-141(214)112(169-97(7)197)60-40-43-72-159-131(201)66-22-16-4)150(223)175-118(84-138(208)209)144(217)172-115(78-100-48-28-25-29-49-100)147(220)181-128-91-194(188-185-128)94-135(205)162-75-46-70-157(156(229)164-77-69-127(158)200,71-47-76-163-136(206)95-195-92-129(186-189-195)182-148(221)116(79-101-50-30-26-31-51-101)173-145(218)119(85-139(210)211)176-151(224)125(64-20-14-2)192(11)154(227)122(82-104-88-166-110-58-38-35-55-107(104)110)179-142(215)113(170-98(8)198)61-41-44-73-160-132(202)67-23-17-5)184-134(204)90-168-137(207)96-196-93-130(187-190-196)183-149(222)117(80-102-52-32-27-33-53-102)174-146(219)120(86-140(212)213)177-152(225)126(65-21-15-3)193(12)155(228)123(83-105-89-167-111-59-39-36-56-108(105)111)180-143(216)114(171-99(9)199)62-42-45-74-161-133(203)68-24-18-6/h4-6,25-39,48-59,87-89,91-93,112-126,165-167H,13-15,19-24,40-47,60-86,90,94-96H2,1-3,7-12H3,(H2,158,200)(H,159,201)(H,160,202)(H,161,203)(H,162,205)(H,163,206)(H,164,229)(H,168,207)(H,169,197)(H,170,198)(H,171,199)(H,172,217)(H,173,218)(H,174,219)(H,175,223)(H,176,224)(H,177,225)(H,178,214)(H,179,215)(H,180,216)(H,181,220)(H,182,221)(H,183,222)(H,184,204)(H,208,209)(H,210,211)(H,212,213)/t112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-/m0/s1
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| InChIKey |
YALLSCMKDJVVTE-PPGCGMPUSA-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