General Information of the Compound
| Compound ID |
CP0324623
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(3-chlorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-(3-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-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]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C148H196Cl2N32O42S4
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| Molecular Weight |
3294.552
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| Canonical SMILES |
CC[C@H](C)[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](Cc1cccc(Cl)c1)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](NC(C)=O)[C@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H]([C@@H](C)CC)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](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(C)=O)[C@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C148H196Cl2N32O42S4/c1-15-73(7)121(145(221)163-97(43-45-225-13)129(205)165-99(125(151)201)51-79-31-35-89(187)36-32-79)181-141(217)107(57-87-65-153-69-157-87)173-143(219)113(179-135(211)105(55-83-63-155-93-29-19-17-27-91(83)93)171-132(208)102(48-72(5)6)167-127(203)95(39-41-115(189)190)162-133(209)103(53-81-23-21-25-85(149)49-81)170-138(214)110(60-118(195)196)176-140(216)112(62-120(199)200)178-148(224)124(76(10)184)160-78(12)186)67-227-228-68-114(144(220)174-108(58-88-66-154-70-158-88)142(218)182-122(74(8)16-2)146(222)164-98(44-46-226-14)130(206)166-100(126(152)202)52-80-33-37-90(188)38-34-80)180-136(212)106(56-84-64-156-94-30-20-18-28-92(84)94)172-134(210)104(54-82-24-22-26-86(150)50-82)169-128(204)96(40-42-116(191)192)161-131(207)101(47-71(3)4)168-137(213)109(59-117(193)194)175-139(215)111(61-119(197)198)177-147(223)123(75(9)183)159-77(11)185/h17-38,49-50,63-66,69-76,95-114,121-124,155-156,183-184,187-188H,15-16,39-48,51-62,67-68H2,1-14H3,(H2,151,201)(H2,152,202)(H,153,157)(H,154,158)(H,159,185)(H,160,186)(H,161,207)(H,162,209)(H,163,221)(H,164,222)(H,165,205)(H,166,206)(H,167,203)(H,168,213)(H,169,204)(H,170,214)(H,171,208)(H,172,210)(H,173,219)(H,174,220)(H,175,215)(H,176,216)(H,177,223)(H,178,224)(H,179,211)(H,180,212)(H,181,217)(H,182,218)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)/t73-,74-,75-,76-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,121-,122-,123-,124-/m0/s1
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| InChIKey |
RSJXDEAMGGTCOH-JQJHLDHWSA-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