General Information of the Compound
| Compound ID |
CP0965348
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| Compound Name |
(3S)-4-[[(9R,15S,18S,21S,24S,30S,33S,36R,39S,42S,48S,51R,54S,60R)-24-(2-amino-2-oxoethyl)-57-(4-carbamimidamidobutyl)-60-carbamoyl-51-(carboxymethyl)-54-(2,3-dihydro-1H-inden-1-ylmethyl)-42-(1H-imidazol-4-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-21-propan-2-yl-7,62,71-trithia-1,3,11,17,20,23,26,32,35,38,41,44,50,53,56,59,66-heptadecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C138H218N42O37S3
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| Molecular Weight |
3153.72
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)C(=O)CCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(N)=O)NC(=O)C(CCCCNC(=N)N)NC(=O)[C@H](CC2CCc3ccccc32)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC1=O
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| InChI |
InChI=1S/C138H218N42O37S3/c1-76(2)50-87-123(204)159-93(54-83-58-146-72-149-83)134(215)178-44-25-33-99(178)132(213)158-92(57-117(198)199)126(207)154-90(53-82-36-35-81-28-20-21-29-84(81)82)125(206)152-85(30-22-23-42-147-137(142)143)122(203)161-95(119(141)200)69-218-47-38-104(184)175-73-176-75-177(74-175)106(186)40-49-220-71-97(136(217)180-46-27-34-100(180)131(212)157-89(52-78(5)6)128(209)164-118(79(7)8)133(214)160-94(55-101(140)181)135(216)179-45-26-32-98(179)130(211)156-88(51-77(3)4)124(205)162-96(129(210)153-87)70-219-48-39-105(176)185)163-127(208)91(56-116(196)197)155-121(202)86(31-24-43-148-138(144)145)151-120(201)80(9)150-102(182)59-166(11)109(189)62-169(14)110(190)63-167(12)107(187)60-165(10)61-108(188)168(13)64-111(191)170(15)65-112(192)171(16)66-113(193)172(17)67-114(194)173(18)68-115(195)174(19)103(183)37-41-139/h20-21,28-29,58,72,76-80,82,85-100,118H,22-27,30-57,59-71,73-75,139H2,1-19H3,(H2,140,181)(H2,141,200)(H,146,149)(H,150,182)(H,151,201)(H,152,206)(H,153,210)(H,154,207)(H,155,202)(H,156,211)(H,157,212)(H,158,213)(H,159,204)(H,160,214)(H,161,203)(H,162,205)(H,163,208)(H,164,209)(H,196,197)(H,198,199)(H4,142,143,147)(H4,144,145,148)/t80-,82?,85?,86-,87-,88-,89-,90-,91-,92+,93-,94-,95-,96-,97-,98-,99-,100-,118-/m0/s1
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| InChIKey |
MJZVUYKFQDCRSB-FLHSYWKISA-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