General Information of the Compound
| Compound ID |
CP0667012
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| Compound Name |
(4S,7S,10S,13S,16S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,58S)-4-((6S,12S,15S,18S,21S,24S,27S,30S)-21-((1H-indol-3-yl)methyl)-1-amino-12-(4-aminobutyl)-27-sec-butyl-6-carbamoyl-1-imino-18-isobutyl-15-isopropyl-24-methyl-8,11,14,17,20,23,26,29-octaoxo-31-phenyl-2,7,10,13,16,19,22,25,28-nonaazahentriacontan-30-ylcarbamoyl)-58-(1-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)cyclopropanecarboxamido)-16-(3-amino-3-oxopropyl)-7-(4-aminobutyl)-49-benzyl-22-(2-carboxyethyl)-40-(carboxymethyl)-28-(4-hydroxybenzyl)-46,52-bis((R)-1-hydroxyethyl)-31,34,43-tris(hydroxymethyl)-25-isobutyl-37-isopropyl-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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| Structure |
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| Formula |
C150H226N40O45
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| Molecular Weight |
3309.693
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| Canonical SMILES |
CC[C@@H](C)[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](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C1(NC(=O)[C@@H](N)Cc2cnc[nH]2)CC1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
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| InChI |
InChI=1S/C150H226N40O45/c1-16-77(10)119(145(232)167-80(13)125(212)174-104(61-86-64-160-91-35-24-23-34-89(86)91)135(222)176-100(57-74(4)5)136(223)186-117(75(6)7)143(230)173-93(36-25-27-53-151)127(214)161-66-110(198)168-92(122(155)209)38-29-55-159-149(156)157)188-137(224)102(58-83-30-19-17-20-31-83)177-132(219)98(46-50-115(205)206)172-131(218)94(37-26-28-54-152)170-124(211)79(12)165-123(210)78(11)166-130(217)97(43-47-109(154)197)169-111(199)67-162-128(215)95(44-48-113(201)202)171-133(220)99(56-73(2)3)175-134(221)101(60-85-39-41-88(196)42-40-85)178-140(227)106(69-191)181-142(229)108(71-193)182-144(231)118(76(8)9)187-139(226)105(63-116(207)208)179-141(228)107(70-192)183-147(234)121(82(15)195)189-138(225)103(59-84-32-21-18-22-33-84)180-146(233)120(81(14)194)185-112(200)68-163-129(216)96(45-49-114(203)204)184-148(235)150(51-52-150)190-126(213)90(153)62-87-65-158-72-164-87/h17-24,30-35,39-42,64-65,72-82,90,92-108,117-121,160,191-196H,16,25-29,36-38,43-63,66-71,151-153H2,1-15H3,(H2,154,197)(H2,155,209)(H,158,164)(H,161,214)(H,162,215)(H,163,216)(H,165,210)(H,166,217)(H,167,232)(H,168,198)(H,169,199)(H,170,211)(H,171,220)(H,172,218)(H,173,230)(H,174,212)(H,175,221)(H,176,222)(H,177,219)(H,178,227)(H,179,228)(H,180,233)(H,181,229)(H,182,231)(H,183,234)(H,184,235)(H,185,200)(H,186,223)(H,187,226)(H,188,224)(H,189,225)(H,190,213)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H4,156,157,159)/t77-,78+,79+,80-,81-,82-,90+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102-,103+,104+,105+,106+,107+,108+,117+,118+,119-,120+,121+/m1/s1
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| InChIKey |
SXEHEODYFVUUMN-LYFXEZLWSA-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