General Information of the Compound
| Compound ID |
CP0911728
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| Compound Name |
(3S,6S,10S,14S,17S,20S,24S,28S,31S,34S,37S,40S,43S,46S,52S)-3-((4S,7S,10S,13S,16S,20S,23S,26S,29S,32S)-13-((1H-indol-3-yl)methyl)-26-(4-aminobutyl)-29-(3-aminopropyl)-4-butyl-32-carbamoyl-23-(3-guanidinopropyl)-10-((R)-1-hydroxyethyl)-7,16-bis(hydroxymethyl)-20-methyl-2,5,8,11,14,17,21,24,27,30,39-undecaoxo-3-oxa-6,9,12,15,18,22,25,28,31,38-decaazatetracontylcarbamoyl)-52-((S)-2-acetamido-4-methylpentanamido)-17-(5-acetamidopentyl)-28,40-bis(4-aminobutyl)-14-sec-butyl-43-(2-carboxyethyl)-34,46-bis(3-guanidinopropyl)-37-isopropyl-6,10,20,24,31-pentamethyl-5,9,13,16,19,23,27,30,33,36,39,42,45,48,51-pentadecaoxo-4,8,12,15,18,22,26,29,32,35,38,41,44,47,50-pentadecaazatetrapentacontane-1,54-dicarboxylic acid
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| Formula |
C147H254N44O41
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| Molecular Weight |
3293.916
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| Canonical SMILES |
CCCC[C@H](OC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCCCNC(C)=O)C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C147H254N44O41/c1-18-20-50-110(141(228)188-109(77-193)140(227)191-118(87(14)194)144(231)186-107(67-91-73-164-93-40-26-25-39-92(91)93)139(226)187-108(76-192)129(216)168-72-85(12)123(210)177-102(49-38-65-163-147(157)158)134(221)180-97(44-28-31-58-149)133(220)182-100(46-35-60-151)132(219)175-94(119(152)206)41-23-21-33-61-159-88(15)195)232-115(205)75-171-128(215)103(51-54-112(199)200)178-124(211)84(11)71-166-121(208)82(9)69-169-142(229)117(80(7)19-2)190-137(224)98(42-24-22-34-62-160-89(16)196)176-122(209)83(10)70-165-120(207)81(8)68-167-126(213)95(43-27-30-57-148)179-125(212)86(13)172-130(217)101(48-37-64-162-146(155)156)185-143(230)116(79(5)6)189-136(223)99(45-29-32-59-150)181-135(222)105(53-56-114(203)204)184-131(218)96(47-36-63-161-145(153)154)174-111(198)74-170-127(214)104(52-55-113(201)202)183-138(225)106(66-78(3)4)173-90(17)197/h25-26,39-40,73,78-87,94-110,116-118,164,192-194H,18-24,27-38,41-72,74-77,148-151H2,1-17H3,(H2,152,206)(H,159,195)(H,160,196)(H,165,207)(H,166,208)(H,167,213)(H,168,216)(H,169,229)(H,170,214)(H,171,215)(H,172,217)(H,173,197)(H,174,198)(H,175,219)(H,176,209)(H,177,210)(H,178,211)(H,179,212)(H,180,221)(H,181,222)(H,182,220)(H,183,225)(H,184,218)(H,185,230)(H,186,231)(H,187,226)(H,188,228)(H,189,223)(H,190,224)(H,191,227)(H,199,200)(H,201,202)(H,203,204)(H4,153,154,161)(H4,155,156,162)(H4,157,158,163)/t80-,81-,82-,83-,84-,85-,86-,87+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,116-,117-,118-/m0/s1
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| InChIKey |
YGHFKCXALYYKFH-GKWXIICLSA-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