General Information of the Compound
| Compound ID |
CP0552126
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| Compound Name |
2-[(1R,6aS,7S,10S,13S,16S,19S,22S,25R,28S,31S,34S,37S,40S,43R,49S,55S,58R,61S,64R,67S,73S,79S,82R,88S,94S,97S)-10,19,22-tris(4-aminobutyl)-73-(2-amino-2-oxoethyl)-6a-benzyl-13,61-bis[(2S)-butan-2-yl]-28,31,67-tris(3-carbamimidamidopropyl)-40,97-bis(carboxymethyl)-37,88,94-tris(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-55-methyl-16-(2-methylpropyl)-1a,2,4a,7a,8,11,14,17,20,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tetratriacontaoxo-10a,11a,14a,15a,18a,19a-hexathia-2a,3,5a,8a,9,12,15,18,21,24,27,30,33,36,39,42,45,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tetratriacontazahexacyclo[56.50.4.425,64.443,82.03,7.045,49]icosahectan-34-yl]acetic acid
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| Structure |
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| Formula |
C142H223N47O45S6
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| Molecular Weight |
3501.032
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N4)NC(=O)[C@@H](NC3=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N2
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| InChI |
InChI=1S/C142H223N47O45S6/c1-8-70(5)111-136(231)178-82(46-69(3)4)124(219)172-77(26-13-16-38-143)119(214)170-78(27-14-17-39-144)122(217)182-93-64-236-237-65-94-132(227)169-76(29-19-41-153-140(147)148)114(209)158-56-105(199)166-85(49-100(146)194)115(210)159-57-104(198)165-84(48-74-34-36-75(193)37-35-74)125(220)181-92-63-235-239-67-96(185-128(223)88(52-110(206)207)177-130(225)91(62-192)179-127(222)87(51-109(204)205)176-121(216)81(31-21-43-155-142(151)152)171-120(215)80(173-131(93)226)30-20-42-154-141(149)150)138(233)188-44-22-32-98(188)134(229)162-55-102(196)163-72(7)113(208)180-95(133(228)187-112(71(6)9-2)137(232)183-94)66-238-240-68-97(139(234)189-45-23-33-99(189)135(230)174-79(123(218)186-111)28-15-18-40-145)184-126(221)83(47-73-24-11-10-12-25-73)164-103(197)54-156-101(195)53-157-116(211)86(50-108(202)203)175-129(224)90(61-191)168-107(201)58-160-117(212)89(60-190)167-106(200)59-161-118(92)213/h10-12,24-25,34-37,69-72,76-99,111-112,190-193H,8-9,13-23,26-33,38-68,143-145H2,1-7H3,(H2,146,194)(H,156,195)(H,157,211)(H,158,209)(H,159,210)(H,160,212)(H,161,213)(H,162,229)(H,163,196)(H,164,197)(H,165,198)(H,166,199)(H,167,200)(H,168,201)(H,169,227)(H,170,214)(H,171,215)(H,172,219)(H,173,226)(H,174,230)(H,175,224)(H,176,216)(H,177,225)(H,178,231)(H,179,222)(H,180,208)(H,181,220)(H,182,217)(H,183,232)(H,184,221)(H,185,223)(H,186,218)(H,187,228)(H,202,203)(H,204,205)(H,206,207)(H4,147,148,153)(H4,149,150,154)(H4,151,152,155)/t70-,71-,72-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,111-,112-/m0/s1
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| InChIKey |
HWAUMIDTNFTFFX-JRPNMGJBSA-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