General Information of the Compound
| Compound ID |
CP0878382
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| Compound Name |
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{[(2E,10S,13S,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,52S,58S)-10-{2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}hexanamido]-4-(methylsulfanyl)butanamido]-3-methylbutanamido]-4-carbamoylbutanamido]acetamido}-3-hydroxypropanamido]acetamido}-22-(4-aminobutyl)-13-benzyl-34-[(2S)-butan-2-yl]-19,31-bis(3-carbamimidamidopropyl)-28-(carboxymethyl)-5-hydroxy-37,40,43,46-tetrakis(hydroxymethyl)-52-(2-methylpropyl)-25-[2-(methylsulfanyl)ethyl]-11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-hexadecaoxo-2,3,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaazatricyclo[58.2.2.1^{4,8}]pentahexaconta-1(62),2,4,6,8(65),60,63-heptaen-58-yl]formamido}hexanamido]-3-methylbutanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-5-yl)propanoic acid
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| Formula |
C155H252N52O43S2
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| Molecular Weight |
3596.176
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CO)C(C)C)Cc2ccc(O)c(c2)/N=N/c2ccc(cc2)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)C(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O
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| InChI |
InChI=1S/C155H252N52O43S2/c1-13-83(10)124-149(247)201-112(77-213)145(243)200-111(76-212)144(242)199-110(75-211)143(241)198-109(74-210)129(227)178-69-117(217)181-101(58-79(2)3)126(224)175-68-118(218)182-104(140(238)187-93(32-19-22-50-158)136(234)202-123(82(8)9)148(246)196-102(59-80(4)5)139(237)188-94(34-24-52-171-153(163)164)133(231)186-95(35-25-53-172-154(165)166)134(232)197-107(151(249)250)64-88-66-169-78-179-88)61-85-38-41-87(42-39-85)205-206-100-62-86(40-44-114(100)214)63-105(183-119(219)70-177-128(226)108(73-209)184-120(220)71-174-125(223)97(43-45-115(160)215)193-147(245)122(81(6)7)203-138(236)99(47-57-252-12)191-132(230)92(31-18-21-49-157)192-146(244)113-37-27-55-207(113)150(248)89(159)72-208)141(239)194-103(60-84-28-15-14-16-29-84)127(225)176-67-116(216)180-90(33-23-51-170-152(161)162)130(228)185-91(30-17-20-48-156)131(229)190-98(46-56-251-11)135(233)195-106(65-121(221)222)142(240)189-96(137(235)204-124)36-26-54-173-155(167)168/h14-16,28-29,38-42,44,62,66,78-83,89-99,101-113,122-124,208-214H,13,17-27,30-37,43,45-61,63-65,67-77,156-159H2,1-12H3,(H2,160,215)(H,169,179)(H,174,223)(H,175,224)(H,176,225)(H,177,226)(H,178,227)(H,180,216)(H,181,217)(H,182,218)(H,183,219)(H,184,220)(H,185,228)(H,186,231)(H,187,238)(H,188,237)(H,189,240)(H,190,229)(H,191,230)(H,192,244)(H,193,245)(H,194,239)(H,195,233)(H,196,246)(H,197,232)(H,198,241)(H,199,242)(H,200,243)(H,201,247)(H,202,234)(H,203,236)(H,204,235)(H,221,222)(H,249,250)(H4,161,162,170)(H4,163,164,171)(H4,165,166,172)(H4,167,168,173)/b206-205+/t83-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,122-,123-,124-/m0/s1
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| InChIKey |
FJXFDRXKVFPNJQ-PXRZBGDVSA-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