General Information of the Compound
| Compound ID |
CP0703810
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| Compound Name |
(S)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-8-(3-amino-3-oxopropyl)-14-(4-fluorophenyl)-5-((R)-1-hydroxyethyl)-11-(2-mercaptopropan-2-yl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-N1-((5S,8S,11S,14S,17S,20R)-8-(4-acetamidobutyl)-1-amino-5-(2-amino-2-oxoethyl)-11-(4-aminobutyl)-21-mercapto-17-(4-methoxybenzyl)-11,21-dimethyl-14-(naphthalen-2-ylmethyl)-1,4,7,10,13,16,19-heptaoxo-3,6,9,12,15,18-hexaazadocosan-20-yl)pentanediamide
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| Structure |
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| Formula |
C87H118FN19O19S2
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| Molecular Weight |
1817.147
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)Cc2ccc(F)cc2)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
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| InChI |
InChI=1S/C87H118FN19O19S2/c1-47(108)71(105-76(117)60(32-34-66(90)110)98-82(123)72(85(3,4)127)104-70(114)42-50-23-28-55(88)29-24-50)81(122)101-64(43-54-45-95-58-20-12-11-19-57(54)58)79(120)97-61(33-35-67(91)111)77(118)106-73(86(5,6)128)83(124)102-62(40-49-25-30-56(126-8)31-26-49)78(119)99-63(41-51-22-27-52-17-9-10-18-53(52)39-51)80(121)107-87(7,36-14-15-37-89)84(125)103-59(21-13-16-38-94-48(2)109)75(116)100-65(44-68(92)112)74(115)96-46-69(93)113/h9-12,17-20,22-31,39,45,47,59-65,71-73,95,108,127-128H,13-16,21,32-38,40-44,46,89H2,1-8H3,(H2,90,110)(H2,91,111)(H2,92,112)(H2,93,113)(H,94,109)(H,96,115)(H,97,120)(H,98,123)(H,99,119)(H,100,116)(H,101,122)(H,102,124)(H,103,125)(H,104,114)(H,105,117)(H,106,118)(H,107,121)/t47-,59+,60+,61+,62+,63+,64+,65+,71+,72-,73-,87+/m1/s1
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| InChIKey |
UWWQLMMLWVZTID-GODNLRAWSA-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