General Information of the Compound
| Compound ID |
CP0941161
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| Compound Name |
(S)-N1-((2R,5S,8S,11S,14S,17S,29R)-8-((1H-indol-3-yl)methyl)-33-amino-17-benzyl-29-carbamoyl-11-(3-guanidinopropyl)-5-(4-hydroxybenzyl)-14-isobutyl-1-mercapto-3,6,9,12,15,18,21,27-octaoxo-25-oxa-4,7,10,13,16,19,22,28-octaazatritriacontan-2-yl)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-8-(3-amino-3-oxopropyl)-5-((R)-1-hydroxyethyl)-11-(mercaptomethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)pentanediamide
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| Structure |
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| Formula |
C86H121N23O20S2
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| Molecular Weight |
1861.189
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C86H121N23O20S2/c1-46(2)35-62(79(122)104-63(36-49-15-6-5-7-16-49)75(118)97-42-71(115)93-33-34-129-43-72(116)99-58(74(90)117)21-12-13-31-87)103-76(119)59(22-14-32-94-86(91)92)100-81(124)65(38-51-40-95-56-19-10-8-17-54(51)56)106-80(123)64(37-50-23-25-53(112)26-24-50)105-84(127)68(45-131)108-77(120)60(27-29-69(88)113)101-82(125)66(39-52-41-96-57-20-11-9-18-55(52)57)107-85(128)73(47(3)110)109-78(121)61(28-30-70(89)114)102-83(126)67(44-130)98-48(4)111/h5-11,15-20,23-26,40-41,46-47,58-68,73,95-96,110,112,130-131H,12-14,21-22,27-39,42-45,87H2,1-4H3,(H2,88,113)(H2,89,114)(H2,90,117)(H,93,115)(H,97,118)(H,98,111)(H,99,116)(H,100,124)(H,101,125)(H,102,126)(H,103,119)(H,104,122)(H,105,127)(H,106,123)(H,107,128)(H,108,120)(H,109,121)(H4,91,92,94)/t47-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,73+/m1/s1
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| InChIKey |
VYDLUZLASWWHPD-GYNPXINJSA-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