General Information of the Compound
| Compound ID |
CP0857560
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| Compound Name |
(3R)-4-[[(2S)-1-[(2S)-2-[[(1R,7S,10S,13S,16S,22S,25R,28S,40S,46S,55S,58S)-13-(2-amino-2-oxoethyl)-55-benzyl-10-tert-butyl-16-(4-carbamimidamidobutyl)-28-carbamoyl-25-(carboxymethyl)-43,43,52,52-tetramethyl-46,58-bis(naphthalen-1-ylmethyl)-2,8,11,14,17,23,26,41,44,47,50,53,56,59-tetradecaoxo-30,38,62-trithia-3,9,12,15,18,24,27,42,45,48,51,54,57,60-tetradecazapentacyclo[32.26.3.132,36.03,7.018,22]tetrahexaconta-32,34,36(64)-trien-40-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(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]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C147H205N37O35S3
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| Molecular Weight |
3146.682
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)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)N1CCC[C@H]1C(=O)N[C@@H]1CSCc2cc3cc(c2)CSC[C@H](C(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSC3)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)C(C)(C)NC1=O
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| InChI |
InChI=1S/C147H205N37O35S3/c1-83(2)124(168-133(209)102(63-123(200)201)160-130(206)99(60-92-64-153-82-156-92)157-111(187)66-173(11)115(191)69-176(14)116(192)70-174(12)113(189)67-172(10)68-114(190)175(13)71-117(193)177(15)72-118(194)178(16)73-119(195)179(17)74-120(196)180(18)75-121(197)181(19)112(188)48-49-148)141(217)184-53-33-46-107(184)136(212)164-104-80-221-77-86-54-85-55-87(56-86)78-222-81-105(140(216)183-52-32-47-108(183)137(213)169-125(145(3,4)5)138(214)162-100(61-109(149)185)131(207)158-95(44-27-28-50-154-144(151)152)139(215)182-51-31-45-106(182)135(211)161-101(62-122(198)199)132(208)163-103(126(150)202)79-220-76-85)165-129(205)98(59-91-41-30-39-89-37-24-26-43-94(89)91)159-128(204)96(57-84-34-21-20-22-35-84)166-142(218)146(6,7)170-110(186)65-155-127(203)97(167-143(219)147(8,9)171-134(104)210)58-90-40-29-38-88-36-23-25-42-93(88)90/h20-26,29-30,34-43,54-56,64,82-83,95-108,124-125H,27-28,31-33,44-53,57-63,65-81,148H2,1-19H3,(H2,149,185)(H2,150,202)(H,153,156)(H,155,203)(H,157,187)(H,158,207)(H,159,204)(H,160,206)(H,161,211)(H,162,214)(H,163,208)(H,164,212)(H,165,205)(H,166,218)(H,167,219)(H,168,209)(H,169,213)(H,170,186)(H,171,210)(H,198,199)(H,200,201)(H4,151,152,154)/t95-,96-,97-,98-,99-,100-,101+,102+,103+,104+,105-,106-,107-,108-,124-,125+/m0/s1
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| InChIKey |
NPVQLUONYRGXER-VQQBFFDLSA-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