General Information of the Compound
| Compound ID |
CP0871007
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| Compound Name |
(4S,7S,10S,13S,16R,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,58S)-4-((2S,5S,8R,11S,14S,17S,20S,26S)-11-((1H-indol-3-yl)methyl)-30-amino-20-(4-aminobutyl)-5,17-di-sec-butyl-26-carbamoyl-14-isobutyl-8-(mercaptomethyl)-3,6,9,12,15,18,21,24-octaoxo-1-phenyl-4,7,10,13,16,19,22,25-octaazatriacontan-2-ylcarbamoyl)-43-(2-amino-2-oxoethyl)-58-(2-((S)-2-amino-3-(1H-imidazol-4-yl)propanamido)-2-methylpropanamido)-7-(4-aminobutyl)-19,22,31-tris(2-carboxyethyl)-40-(carboxymethyl)-28,49-bis(4-hydroxybenzyl)-34,46,52-tris((R)-1-hydroxyethyl)-25-isobutyl-37-isopropyl-16-(mercaptomethyl)-10,13-dimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaazahenhexacontane-1,61-dioic acid
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| Formula |
C156H236N38O48S2
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| Molecular Weight |
3475.956
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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](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)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](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)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/C156H236N38O48S2/c1-18-78(9)123(150(237)175-96(36-26-29-57-158)132(219)165-70-114(201)170-95(128(162)215)35-25-28-56-157)190-143(230)104(60-76(5)6)178-141(228)108(64-88-68-164-94-34-24-23-33-92(88)94)181-148(235)112(73-244)186-151(238)124(79(10)19-2)191-144(231)106(61-85-31-21-20-22-32-85)180-136(223)100(48-53-118(207)208)172-134(221)97(37-27-30-58-159)171-130(217)81(12)168-129(216)80(11)169-147(234)111(72-243)185-138(225)101(49-54-119(209)210)173-135(222)99(47-52-117(205)206)174-139(226)103(59-75(3)4)177-140(227)105(62-86-38-42-90(198)43-39-86)179-137(224)102(50-55-120(211)212)176-153(240)127(84(15)197)193-149(236)122(77(7)8)189-146(233)110(67-121(213)214)182-142(229)109(66-113(161)200)184-154(241)126(83(14)196)192-145(232)107(63-87-40-44-91(199)45-41-87)183-152(239)125(82(13)195)188-115(202)71-166-133(220)98(46-51-116(203)204)187-155(242)156(16,17)194-131(218)93(160)65-89-69-163-74-167-89/h20-24,31-34,38-45,68-69,74-84,93,95-112,122-127,164,195-199,243-244H,18-19,25-30,35-37,46-67,70-73,157-160H2,1-17H3,(H2,161,200)(H2,162,215)(H,163,167)(H,165,219)(H,166,220)(H,168,216)(H,169,234)(H,170,201)(H,171,217)(H,172,221)(H,173,222)(H,174,226)(H,175,237)(H,176,240)(H,177,227)(H,178,228)(H,179,224)(H,180,223)(H,181,235)(H,182,229)(H,183,239)(H,184,241)(H,185,225)(H,186,238)(H,187,242)(H,188,202)(H,189,233)(H,190,230)(H,191,231)(H,192,232)(H,193,236)(H,194,218)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)/t78-,79-,80-,81-,82+,83+,84+,93-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,122-,123-,124-,125-,126-,127-/m0/s1
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| InChIKey |
DLQRADXUQWRKFR-WJRXFSMISA-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