General Information of the Compound
| Compound ID |
CP0745700
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| Compound Name |
(S)-2-((3R,6S,9S,12S)-12-((1H-indol-3-yl)methyl)-6-(3-amino-3-oxopropyl)-9-((R)-1-hydroxyethyl)-3-(2-mercaptopropan-2-yl)-1,4,7,10-tetraoxo-1-((S)-5-oxopyrrolidin-2-yl)-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 |
C84H118N20O20S2
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| Molecular Weight |
1792.122
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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)[C@@H]2CCC(=O)N2)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/C84H118N20O20S2/c1-44(105)67(101-72(114)56(28-31-62(86)107)95-79(121)68(82(3,4)125)102-73(115)55-30-33-66(111)93-55)78(120)98-60(40-50-42-91-53-20-12-11-19-52(50)53)76(118)94-57(29-32-63(87)108)74(116)103-69(83(5,6)126)80(122)99-58(38-46-23-26-51(124-8)27-24-46)75(117)96-59(39-47-22-25-48-17-9-10-18-49(48)37-47)77(119)104-84(7,34-14-15-35-85)81(123)100-54(21-13-16-36-90-45(2)106)71(113)97-61(41-64(88)109)70(112)92-43-65(89)110/h9-12,17-20,22-27,37,42,44,54-61,67-69,91,105,125-126H,13-16,21,28-36,38-41,43,85H2,1-8H3,(H2,86,107)(H2,87,108)(H2,88,109)(H2,89,110)(H,90,106)(H,92,112)(H,93,111)(H,94,118)(H,95,121)(H,96,117)(H,97,113)(H,98,120)(H,99,122)(H,100,123)(H,101,114)(H,102,115)(H,103,116)(H,104,119)/t44-,54+,55+,56+,57+,58+,59+,60+,61+,67+,68-,69-,84+/m1/s1
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| InChIKey |
FEFOKTNJIAJYLN-KOJABLQZSA-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