General Information of the Compound
| Compound ID |
CP0961771
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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-(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 |
C85H119N23O20S2
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| Molecular Weight |
1847.162
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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](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/C85H119N23O20S2/c1-45(2)71(83(126)104-61(35-48-15-6-5-7-16-48)74(117)96-41-69(114)92-33-34-128-42-70(115)98-57(73(89)116)21-12-13-31-86)107-76(119)58(22-14-32-93-85(90)91)99-79(122)63(37-50-39-94-55-19-10-8-17-53(50)55)103-78(121)62(36-49-23-25-52(111)26-24-49)102-82(125)66(44-130)106-75(118)59(27-29-67(87)112)100-80(123)64(38-51-40-95-56-20-11-9-18-54(51)56)105-84(127)72(46(3)109)108-77(120)60(28-30-68(88)113)101-81(124)65(43-129)97-47(4)110/h5-11,15-20,23-26,39-40,45-46,57-66,71-72,94-95,109,111,129-130H,12-14,21-22,27-38,41-44,86H2,1-4H3,(H2,87,112)(H2,88,113)(H2,89,116)(H,92,114)(H,96,117)(H,97,110)(H,98,115)(H,99,122)(H,100,123)(H,101,124)(H,102,125)(H,103,121)(H,104,126)(H,105,127)(H,106,118)(H,107,119)(H,108,120)(H4,90,91,93)/t46-,57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,71+,72+/m1/s1
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| InChIKey |
SJMYTJCSQPPALD-JFILWDMUSA-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