General Information of the Compound
| Compound ID |
CP0969191
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| Compound Name |
(4S,7S,10R,13S,16S,19S,22S,25S,28S,31R,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S)-4-((2S,5S,8S,11S,17S)-21-amino-11-(4-aminobutyl)-8-sec-butyl-17-carbamoyl-1-(1H-indol-3-yl)-5-isobutyl-3,6,9,12,15-pentaoxo-4,7,10,13,16-pentaazahenicosan-2-ylcarbamoyl)-52-(2-amino-2-oxoethyl)-67-(2-((S)-2-amino-3-(1H-imidazol-4-yl)propanamido)-2-methylpropanamido)-16-(4-aminobutyl)-7-sec-butyl-13,25,28,40-tetrakis(2-carboxyethyl)-49-(carboxymethyl)-37,58-bis(4-hydroxybenzyl)-43,55,61-tris((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-10,31-bis(mercaptomethyl)-19,22-dimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66-henicosaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-henicosaazaheptacontane-1,70-dioic acid
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| Formula |
C152H234N38O50S2
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| Molecular Weight |
3457.894
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C152H234N38O50S2/c1-18-74(9)119(146(235)171-91(31-23-26-54-154)128(217)161-66-109(197)166-90(124(158)213)30-22-25-53-153)186-140(229)100(57-72(5)6)175-138(227)103(60-83-64-160-89-29-21-20-28-87(83)89)177-134(223)97(45-51-115(207)208)172-147(236)120(75(10)19-2)187-144(233)107(69-242)181-135(224)96(44-50-114(205)206)169-131(220)92(32-24-27-55-155)167-126(215)77(12)164-125(214)76(11)165-130(219)94(42-48-112(201)202)168-132(221)95(43-49-113(203)204)170-143(232)106(68-241)182-136(225)99(56-71(3)4)174-137(226)101(58-81-33-37-85(194)38-34-81)176-133(222)98(46-52-116(209)210)173-149(238)123(80(15)193)189-145(234)118(73(7)8)185-142(231)105(63-117(211)212)178-139(228)104(62-108(157)196)180-150(239)122(79(14)192)188-141(230)102(59-82-35-39-86(195)40-36-82)179-148(237)121(78(13)191)184-110(198)67-162-129(218)93(41-47-111(199)200)183-151(240)152(16,17)190-127(216)88(156)61-84-65-159-70-163-84/h20-21,28-29,33-40,64-65,70-80,88,90-107,118-123,160,191-195,241-242H,18-19,22-27,30-32,41-63,66-69,153-156H2,1-17H3,(H2,157,196)(H2,158,213)(H,159,163)(H,161,217)(H,162,218)(H,164,214)(H,165,219)(H,166,197)(H,167,215)(H,168,221)(H,169,220)(H,170,232)(H,171,235)(H,172,236)(H,173,238)(H,174,226)(H,175,227)(H,176,222)(H,177,223)(H,178,228)(H,179,237)(H,180,239)(H,181,224)(H,182,225)(H,183,240)(H,184,198)(H,185,231)(H,186,229)(H,187,233)(H,188,230)(H,189,234)(H,190,216)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)/t74-,75-,76-,77-,78+,79+,80+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,118-,119-,120-,121-,122-,123-/m0/s1
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| InChIKey |
HQUVIVJMSHEUDM-NQPLFVTKSA-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