General Information of the Compound
| Compound ID |
CP0240147
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C166H226N36O46S4
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| Molecular Weight |
3590.108
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C166H226N36O46S4/c1-83(2)57-111(183-151(233)119(69-133(213)214)191-153(235)121(71-135(217)218)193-157(239)125(77-203)195-161(243)129-37-27-53-201(129)165(247)123(59-85(5)6)175-89(13)205)145(227)177-105(47-49-131(209)210)141(223)185-113(63-91-29-19-17-20-30-91)147(229)187-115(65-95-73-171-103-35-25-23-33-101(95)103)149(231)197-127(159(241)189-117(67-97-75-169-81-173-97)155(237)199-137(87(9)10)163(245)179-107(51-55-249-15)143(225)181-109(139(167)221)61-93-39-43-99(207)44-40-93)79-251-252-80-128(160(242)190-118(68-98-76-170-82-174-98)156(238)200-138(88(11)12)164(246)180-108(52-56-250-16)144(226)182-110(140(168)222)62-94-41-45-100(208)46-42-94)198-150(232)116(66-96-74-172-104-36-26-24-34-102(96)104)188-148(230)114(64-92-31-21-18-22-32-92)186-142(224)106(48-50-132(211)212)178-146(228)112(58-84(3)4)184-152(234)120(70-134(215)216)192-154(236)122(72-136(219)220)194-158(240)126(78-204)196-162(244)130-38-28-54-202(130)166(248)124(60-86(7)8)176-90(14)206/h17-26,29-36,39-46,73-76,81-88,105-130,137-138,171-172,203-204,207-208H,27-28,37-38,47-72,77-80H2,1-16H3,(H2,167,221)(H2,168,222)(H,169,173)(H,170,174)(H,175,205)(H,176,206)(H,177,227)(H,178,228)(H,179,245)(H,180,246)(H,181,225)(H,182,226)(H,183,233)(H,184,234)(H,185,223)(H,186,224)(H,187,229)(H,188,230)(H,189,241)(H,190,242)(H,191,235)(H,192,236)(H,193,239)(H,194,240)(H,195,243)(H,196,244)(H,197,231)(H,198,232)(H,199,237)(H,200,238)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)/t105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,137-,138-/m0/s1
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| InChIKey |
OVZPTLAZBWGCER-HYRVUEKJSA-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
Protein ID: PT06778, Frizzled-1
Protein ID: PT06320, Frizzled-7