General Information of the Compound
| Compound ID |
CP0947449
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| Compound Name |
2-[(1R,4S,7S,10S,13S,16S,19S,25S,28R,31S,34S,37S,40S,43S)-16,40-dibenzyl-25-butyl-4,13,31,37-tetrakis(3-carbamimidamidopropyl)-53-[2-[2-[2-[2-[[12-[2-[(2S)-2-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]piperidin-1-yl]-2-oxoethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxymethyl]-19,43-bis(1H-imidazol-5-ylmethyl)-10,34-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-47,59-dithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,61,62-heptadecazapentacyclo[26.17.15.248,58.049,57.052,54]dohexaconta-48(62),49(57),58(61)-trien-7-yl]acetic acid
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| Structure |
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| Formula |
C149H193F3IN43O27S2
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| Molecular Weight |
3266.489
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCOCCNC(=O)OCC3C4CCc5nnn(CC(=O)N6CCCC[C@H]6C6(O)CN(C(=O)c7ccc(F)c(F)c7Nc7ccc(I)cc7F)C6)c5CCC43)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
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| InChI |
InChI=1S/C149H193F3IN43O27S2/c1-2-3-26-105-126(201)172-71-121(197)175-114(64-86-69-162-79-173-86)135(210)182-110(59-81-20-6-4-7-21-81)131(206)178-107(30-17-47-165-144(156)157)128(203)185-113(62-84-68-171-102-28-13-11-25-89(84)102)134(209)187-116(66-123(199)200)137(212)181-109(32-19-49-167-146(160)161)130(205)189-118-76-225-141-95-38-36-91-90(97(91)73-222-147(216)168-50-53-219-55-57-221-58-56-220-54-51-169-148(217)223-74-98-92-40-44-104-119(45-41-93(92)98)196(193-190-104)72-122(198)195-52-15-14-33-120(195)149(218)77-194(78-149)142(215)96-39-42-99(150)124(152)125(96)176-103-43-34-85(153)63-100(103)151)35-37-94(95)140(191-192-141)224-75-117(138(213)177-105)188-129(204)108(31-18-48-166-145(158)159)180-133(208)112(61-83-67-170-101-27-12-10-24-88(83)101)184-127(202)106(29-16-46-164-143(154)155)179-132(207)111(60-82-22-8-5-9-23-82)183-136(211)115(186-139(118)214)65-87-70-163-80-174-87/h4-13,20-25,27-28,34,39,42-43,63,67-70,79-80,90-93,97-98,105-118,120,170-171,176,218H,2-3,14-19,26,29-33,35-38,40-41,44-62,64-66,71-78H2,1H3,(H,162,173)(H,163,174)(H,168,216)(H,169,217)(H,172,201)(H,175,197)(H,177,213)(H,178,206)(H,179,207)(H,180,208)(H,181,212)(H,182,210)(H,183,211)(H,184,202)(H,185,203)(H,186,214)(H,187,209)(H,188,204)(H,189,205)(H,199,200)(H4,154,155,164)(H4,156,157,165)(H4,158,159,166)(H4,160,161,167)/t90?,91?,92?,93?,97?,98?,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,120-/m0/s1
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| InChIKey |
ULKFOTUQRDIPQX-VKZYZYTJSA-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