General Information of the Compound
| Compound ID |
CP0387737
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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-[[3-[[7-[3-[[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]propanoylamino]-4-[[2-[3-[[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]propanoylamino]acetyl]amino]-4-[(3-amino-3-oxopropyl)carbamoyl]heptyl]amino]-3-oxopropyl]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 |
C166H220N42O36
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| Molecular Weight |
3379.844
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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)NCCC(=O)NCCCC(CCCNC(=O)CCNC(=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)CCNC(=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/C166H220N42O36/c1-13-19-63-130(203(10)162(241)127(87-109-93-177-115-57-37-34-54-112(109)115)190-150(229)118(181-103(7)209)60-40-43-75-168-137(213)66-22-16-4)159(238)187-124(90-147(223)224)153(232)184-121(84-106-48-28-25-29-49-106)156(235)193-134-97-206(200-197-134)100-144(220)173-81-70-140(216)171-78-46-73-166(165(244)176-80-69-133(167)212,74-47-79-172-141(217)71-82-174-145(221)101-207-98-135(198-201-207)194-157(236)122(85-107-50-30-26-31-51-107)185-154(233)125(91-148(225)226)188-160(239)131(64-20-14-2)204(11)163(242)128(88-110-94-178-116-58-38-35-55-113(110)116)191-151(230)119(182-104(8)210)61-41-44-76-169-138(214)67-23-17-5)196-143(219)96-180-142(218)72-83-175-146(222)102-208-99-136(199-202-208)195-158(237)123(86-108-52-32-27-33-53-108)186-155(234)126(92-149(227)228)189-161(240)132(65-21-15-3)205(12)164(243)129(89-111-95-179-117-59-39-36-56-114(111)117)192-152(231)120(183-105(9)211)62-42-45-77-170-139(215)68-24-18-6/h4-6,25-39,48-59,93-95,97-99,118-132,177-179H,13-15,19-24,40-47,60-92,96,100-102H2,1-3,7-12H3,(H2,167,212)(H,168,213)(H,169,214)(H,170,215)(H,171,216)(H,172,217)(H,173,220)(H,174,221)(H,175,222)(H,176,244)(H,180,218)(H,181,209)(H,182,210)(H,183,211)(H,184,232)(H,185,233)(H,186,234)(H,187,238)(H,188,239)(H,189,240)(H,190,229)(H,191,230)(H,192,231)(H,193,235)(H,194,236)(H,195,237)(H,196,219)(H,223,224)(H,225,226)(H,227,228)/t118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-/m0/s1
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| InChIKey |
OGQRENYRQNHUIJ-MHGJMAMOSA-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