General Information of the Compound
| Compound ID |
CP0966411
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| Compound Name |
3-[(1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,44R,47S,50S,53S,56S,59R,66S,69S,75S,80S,83S,86S)-7-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-36,53,66-tris(4-aminobutyl)-47-(2-amino-2-oxoethyl)-80-(3-amino-3-oxopropyl)-44-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-75-[(2S)-butan-2-yl]-15,56-bis(3-carbamimidamidopropyl)-69-(carboxymethyl)-18,86-bis(hydroxymethyl)-21,27,30,50,83-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,74,77,78,81,84,87-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,73,76,79,82,85,88-pentacosazatricyclo[37.24.14.1112,59]octaoctacontan-4-yl]propanoic acid
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| Formula |
C139H240N46O39S6
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| Molecular Weight |
3372.134
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O)C(C)C)CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N2
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| InChI |
InChI=1S/C139H240N46O39S6/c1-18-73(16)109-135(222)157-56-104(192)161-91(52-106(195)196)126(213)164-78(31-21-25-41-142)118(205)177-95-60-226-225-59-94-130(217)166-82(35-37-100(145)188)120(207)172-89(49-70(10)11)124(211)176-93(58-187)128(215)181-96(61-227-229-63-98(180-121(208)83(167-131(95)218)36-38-105(193)194)133(220)184-108(72(14)15)136(223)168-79(32-22-26-42-143)116(203)169-84(110(147)197)50-75-53-152-65-158-75)129(216)165-80(33-27-43-153-138(148)149)117(204)175-92(57-186)127(214)171-86(46-67(4)5)113(200)156-55-103(191)160-87(47-68(6)7)122(209)170-85(45-66(2)3)112(199)155-54-102(190)159-76(29-19-23-39-140)114(201)179-99(134(221)185-109)64-230-228-62-97(182-137(224)107(71(12)13)183-111(198)74(17)144)132(219)174-90(51-101(146)189)125(212)173-88(48-69(8)9)123(210)163-77(30-20-24-40-141)115(202)162-81(119(206)178-94)34-28-44-154-139(150)151/h53,65-74,76-99,107-109,186-187H,18-52,54-64,140-144H2,1-17H3,(H2,145,188)(H2,146,189)(H2,147,197)(H,152,158)(H,155,199)(H,156,200)(H,157,222)(H,159,190)(H,160,191)(H,161,192)(H,162,202)(H,163,210)(H,164,213)(H,165,216)(H,166,217)(H,167,218)(H,168,223)(H,169,203)(H,170,209)(H,171,214)(H,172,207)(H,173,212)(H,174,219)(H,175,204)(H,176,211)(H,177,205)(H,178,206)(H,179,201)(H,180,208)(H,181,215)(H,182,224)(H,183,198)(H,184,220)(H,185,221)(H,193,194)(H,195,196)(H4,148,149,153)(H4,150,151,154)/t73-,74-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,107-,108-,109-/m0/s1
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| InChIKey |
CMTNWRKCQDJSGZ-OVCNTENVSA-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