General Information of the Compound
| Compound ID |
CP0477187
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| Compound Name |
18-[2-[2-[2-[2-[[2-[(2R)-2-[[2-[[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]acetyl]amino]-3-[(2-amino-2-oxoethyl)-methylamino]-3-oxopropyl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
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| Structure |
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| Formula |
C67H111N13O19S2
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| Molecular Weight |
1466.831
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)NCC(=O)N[C@@H](CSCC(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(=O)N(C)CC(N)=O
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| InChI |
InChI=1S/C67H111N13O19S2/c1-4-45(2)61-66(95)76-48(27-28-53(68)82)63(92)77-50(39-54(69)83)64(93)78-51(42-100-37-19-21-57(86)74-49(65(94)79-61)38-46-23-25-47(81)26-24-46)62(91)73-40-58(87)75-52(67(96)80(3)41-55(70)84)43-101-44-59(88)72-30-32-98-34-36-99-35-33-97-31-29-71-56(85)20-17-15-13-11-9-7-5-6-8-10-12-14-16-18-22-60(89)90/h23-26,45,48-52,61,81H,4-22,27-44H2,1-3H3,(H2,68,82)(H2,69,83)(H2,70,84)(H,71,85)(H,72,88)(H,73,91)(H,74,86)(H,75,87)(H,76,95)(H,77,92)(H,78,93)(H,79,94)(H,89,90)/t45-,48-,49-,50-,51-,52-,61-/m0/s1
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| InChIKey |
XJTPPYADCNENDS-JSNGHHEFSA-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