General Information of the Compound
| Compound ID |
CP0962587
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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-isopropyl-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-(2-aminoethyl)-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 |
C84H119N23O19S2
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| Molecular Weight |
1819.152
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCN)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](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
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| InChI |
InChI=1S/C84H119N23O19S2/c1-45(2)70(82(124)103-61(35-48-15-6-5-7-16-48)73(115)95-41-68(112)91-33-34-126-42-69(113)97-57(72(88)114)21-12-13-30-85)106-75(117)58(22-14-32-92-84(89)90)98-78(120)63(37-50-39-93-55-19-10-8-17-53(50)55)102-77(119)62(36-49-23-25-52(110)26-24-49)101-81(123)66(44-128)105-74(116)59(27-28-67(87)111)99-79(121)64(38-51-40-94-56-20-11-9-18-54(51)56)104-83(125)71(46(3)108)107-76(118)60(29-31-86)100-80(122)65(43-127)96-47(4)109/h5-11,15-20,23-26,39-40,45-46,57-66,70-71,93-94,108,110,127-128H,12-14,21-22,27-38,41-44,85-86H2,1-4H3,(H2,87,111)(H2,88,114)(H,91,112)(H,95,115)(H,96,109)(H,97,113)(H,98,120)(H,99,121)(H,100,122)(H,101,123)(H,102,119)(H,103,124)(H,104,125)(H,105,116)(H,106,117)(H,107,118)(H4,89,90,92)/t46-,57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,70+,71+/m1/s1
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| InChIKey |
ABFKXWAFYUBSPG-ZBHXJECTSA-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