General Information of the Compound
| Compound ID |
CP0267453
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-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-acetamido-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 |
C144H190N32O42S4
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| Molecular Weight |
3169.554
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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(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(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C144H190N32O42S4/c1-71(2)47-97(161-133(207)105(57-115(187)188)169-135(209)107(59-117(191)192)171-139(213)109(65-177)153-75(9)179)127(201)155-91(39-41-113(183)184)123(197)163-99(51-77-23-15-13-16-24-77)129(203)165-101(53-81-61-149-89-29-21-19-27-87(81)89)131(205)173-111(141(215)167-103(55-83-63-147-69-151-83)137(211)175-119(73(5)6)143(217)157-93(43-45-219-11)125(199)159-95(121(145)195)49-79-31-35-85(181)36-32-79)67-221-222-68-112(142(216)168-104(56-84-64-148-70-152-84)138(212)176-120(74(7)8)144(218)158-94(44-46-220-12)126(200)160-96(122(146)196)50-80-33-37-86(182)38-34-80)174-132(206)102(54-82-62-150-90-30-22-20-28-88(82)90)166-130(204)100(52-78-25-17-14-18-26-78)164-124(198)92(40-42-114(185)186)156-128(202)98(48-72(3)4)162-134(208)106(58-116(189)190)170-136(210)108(60-118(193)194)172-140(214)110(66-178)154-76(10)180/h13-38,61-64,69-74,91-112,119-120,149-150,177-178,181-182H,39-60,65-68H2,1-12H3,(H2,145,195)(H2,146,196)(H,147,151)(H,148,152)(H,153,179)(H,154,180)(H,155,201)(H,156,202)(H,157,217)(H,158,218)(H,159,199)(H,160,200)(H,161,207)(H,162,208)(H,163,197)(H,164,198)(H,165,203)(H,166,204)(H,167,215)(H,168,216)(H,169,209)(H,170,210)(H,171,213)(H,172,214)(H,173,205)(H,174,206)(H,175,211)(H,176,212)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)/t91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,119-,120-/m0/s1
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| InChIKey |
KSVDFWYEBGERRY-NBIMRMOJSA-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