General Information of the Compound
| Compound ID |
CP0776757
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| Compound Name |
(3S,6S,9S,12S,18S,24S,27S)-1-((S)-1-((5S,8S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S)-41-((1H-imidazol-5-yl)methyl)-5-((4R,7S,10S,13S,16S,22R)-22-amino-16-(2-amino-2-oxoethyl)-7-((R)-1-hydroxyethyl)-10-(hydroxymethyl)-13-isobutyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosane-4-carboxamido)-32-(2-amino-2-oxoethyl)-23-(3-amino-3-oxopropyl)-35-(4-aminobutyl)-29,38,47-tribenzyl-26-(carboxymethyl)-17-(4-hydroxybenzyl)-14,20,44-tris((R)-1-hydroxyethyl)-8-isobutyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45-tetradecaoxo-2-thia-7,10,13,16,19,22,25,28,31,34,37,40,43,46-tetradecaazaoctatetracontane)pyrrolidin-2-yl)-3-(3-amino-3-oxopropyl)-27-benzyl-12-sec-butyl-6-((R)-1-hydroxyethyl)-18-isopropyl-9,24-dimethyl-1,4,7,10,13,16,19,22,25,28-decaoxo-2,5,8,11,14,17,20,23,26,29-decaazahentriacontan-31-oic acid
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| Structure |
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| Formula |
C157H230N40O47S3
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| Molecular Weight |
3526.001
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)C(C)C
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| InChI |
InChI=1S/C157H230N40O47S3/c1-17-79(8)124(151(238)168-70-119(211)190-123(78(6)7)150(237)167-67-117(209)171-80(9)130(217)178-101(134(221)169-71-122(215)216)57-87-33-22-18-23-34-87)192-131(218)81(10)172-152(239)126(83(12)200)193-138(225)97(48-50-114(161)206)176-149(236)112-42-32-53-197(112)157(244)109(61-90-39-28-21-29-40-90)187-155(242)128(85(14)202)195-146(233)105(62-92-66-164-75-170-92)183-140(227)102(58-88-35-24-19-25-36-88)181-135(222)95(41-30-31-52-158)174-143(230)107(64-116(163)208)184-141(228)103(59-89-37-26-20-27-38-89)182-144(231)108(65-121(213)214)185-136(223)96(47-49-113(160)205)177-154(241)127(84(13)201)194-145(232)104(60-91-43-45-93(204)46-44-91)186-153(240)125(82(11)199)191-120(212)69-166-133(220)99(55-76(2)3)179-137(224)98(51-54-245-16)175-148(235)111-74-247-246-73-94(159)132(219)165-68-118(210)173-106(63-115(162)207)142(229)180-100(56-77(4)5)139(226)188-110(72-198)147(234)196-129(86(15)203)156(243)189-111/h18-29,33-40,43-46,66,75-86,94-112,123-129,198-204H,17,30-32,41-42,47-65,67-74,158-159H2,1-16H3,(H2,160,205)(H2,161,206)(H2,162,207)(H2,163,208)(H,164,170)(H,165,219)(H,166,220)(H,167,237)(H,168,238)(H,169,221)(H,171,209)(H,172,239)(H,173,210)(H,174,230)(H,175,235)(H,176,236)(H,177,241)(H,178,217)(H,179,224)(H,180,229)(H,181,222)(H,182,231)(H,183,227)(H,184,228)(H,185,223)(H,186,240)(H,187,242)(H,188,226)(H,189,243)(H,190,211)(H,191,212)(H,192,218)(H,193,225)(H,194,232)(H,195,233)(H,196,234)(H,213,214)(H,215,216)/t79-,80-,81-,82+,83+,84+,85+,86+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,123-,124-,125-,126-,127-,128-,129-/m0/s1
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| InChIKey |
NZDYKINGKLDJMD-DXFKAHQFSA-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