General Information of the Compound
| Compound ID |
CP0555499
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,44R,47S,50S,53S,56S,59R,66S,69S,75S,80S,83S,86S)-36,66-bis(4-aminobutyl)-47-(2-amino-2-oxoethyl)-44-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-75-[(2S)-butan-2-yl]-15,53,56-tris(3-carbamimidamidopropyl)-4,69,80-tris(2-carboxyethyl)-18,86-bis(hydroxymethyl)-21,27,30,50,83-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,74,77,78,81,84,87-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,73,76,79,82,85,88-pentacosazatricyclo[37.24.14.1112,59]octaoctacontane-7-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
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| Formula |
C146H237N43O42S6
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| Molecular Weight |
3459.163
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)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]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC1=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N2)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
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| InChI |
InChI=1S/C146H237N43O42S6/c1-16-77(14)115-141(228)162-62-109(195)164-87(40-43-111(197)198)124(211)166-83(31-21-23-47-148)122(209)181-100-65-232-233-66-101-135(222)170-88(41-44-112(199)200)125(212)175-94(56-75(10)11)129(216)180-99(64-191)133(220)186-102(67-234-236-69-104(184-126(213)89(171-136(100)223)42-45-113(201)202)138(225)187-114(76(12)13)142(229)189-51-27-35-106(189)140(227)178-97(143(230)231)58-80-36-38-81(192)39-37-80)134(221)169-85(33-25-49-158-145(153)154)121(208)179-98(63-190)132(219)174-91(53-72(4)5)118(205)161-61-110(196)165-92(54-73(6)7)127(214)173-90(52-71(2)3)117(204)160-60-108(194)163-82(30-20-22-46-147)119(206)183-105(139(226)188-115)70-237-235-68-103(185-130(217)95(172-116(203)78(15)149)57-79-28-18-17-19-29-79)137(224)177-96(59-107(150)193)131(218)176-93(55-74(8)9)128(215)168-84(32-24-48-157-144(151)152)120(207)167-86(123(210)182-101)34-26-50-159-146(155)156/h17-19,28-29,36-39,71-78,82-106,114-115,190-192H,16,20-27,30-35,40-70,147-149H2,1-15H3,(H2,150,193)(H,160,204)(H,161,205)(H,162,228)(H,163,194)(H,164,195)(H,165,196)(H,166,211)(H,167,207)(H,168,215)(H,169,221)(H,170,222)(H,171,223)(H,172,203)(H,173,214)(H,174,219)(H,175,212)(H,176,218)(H,177,224)(H,178,227)(H,179,208)(H,180,216)(H,181,209)(H,182,210)(H,183,206)(H,184,213)(H,185,217)(H,186,220)(H,187,225)(H,188,226)(H,197,198)(H,199,200)(H,201,202)(H,230,231)(H4,151,152,157)(H4,153,154,158)(H4,155,156,159)/t77-,78-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,114-,115-/m0/s1
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| InChIKey |
WDVNVILFNRMATF-XMTLNCGUSA-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