General Information of the Compound
| Compound ID |
CP0904173
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| Compound Name |
(S)-2-((3R,6S,9S,12S)-12-((1H-indol-3-yl)methyl)-6-(3-amino-3-oxopropyl)-1-(3,5-dioxomorpholino)-9-((R)-1-hydroxyethyl)-3-(2-mercaptopropan-2-yl)-4,7,10-trioxo-2,5,8,11-tetraazatridecanamido)-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 |
C84H118N20O21S2
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| Molecular Weight |
1808.121
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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](NCN2C(=O)COCC2=O)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/C84H118N20O21S2/c1-45(105)68(101-73(115)56(28-30-62(86)107)95-79(121)69(82(3,4)126)93-44-104-66(111)42-125-43-67(104)112)78(120)98-60(38-51-40-91-54-20-12-11-19-53(51)54)76(118)94-57(29-31-63(87)108)74(116)102-70(83(5,6)127)80(122)99-58(36-47-23-26-52(124-8)27-24-47)75(117)96-59(37-48-22-25-49-17-9-10-18-50(49)35-48)77(119)103-84(7,32-14-15-33-85)81(123)100-55(21-13-16-34-90-46(2)106)72(114)97-61(39-64(88)109)71(113)92-41-65(89)110/h9-12,17-20,22-27,35,40,45,55-61,68-70,91,93,105,126-127H,13-16,21,28-34,36-39,41-44,85H2,1-8H3,(H2,86,107)(H2,87,108)(H2,88,109)(H2,89,110)(H,90,106)(H,92,113)(H,94,118)(H,95,121)(H,96,117)(H,97,114)(H,98,120)(H,99,122)(H,100,123)(H,101,115)(H,102,116)(H,103,119)/t45-,55+,56+,57+,58+,59+,60+,61+,68+,69-,70-,84+/m1/s1
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| InChIKey |
MRFBMBTWFOLFEN-GCTQOAMUSA-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