General Information of the Compound
| Compound ID |
CP0955459
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| Compound Name |
(S)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-8-(3-amino-3-oxopropyl)-5-((R)-1-hydroxyethyl)-11-(2-mercaptopropan-2-yl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-N1-((3S,6S,9S,12S,15S,18S,21R)-9-(4-acetamidobutyl)-1-amino-6-(2-amino-2-oxoethyl)-3-carbamoyl-18-(4-carbamoylbenzyl)-15-(3,4-dimethoxybenzyl)-12-isopropyl-22-mercapto-12,22-dimethyl-1,5,8,11,14,17,20-heptaoxo-4,7,10,13,16,19-hexaazatricosan-21-yl)pentanediamide
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| Structure |
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| Formula |
C80H116N20O22S2
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| Molecular Weight |
1774.06
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)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(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@](C)(C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)C(C)C)cc1OC
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| InChI |
InChI=1S/C80H116N20O22S2/c1-38(2)80(10,77(120)97-48(19-15-16-30-87-40(4)102)67(110)94-55(36-61(84)107)72(115)92-51(66(86)109)35-60(83)106)100-73(116)53(32-43-22-27-56(121-11)57(33-43)122-12)93-70(113)52(31-42-20-23-44(24-21-42)65(85)108)96-76(119)64(79(8,9)124)99-69(112)50(26-29-59(82)105)90-71(114)54(34-45-37-88-47-18-14-13-17-46(45)47)95-74(117)62(39(3)101)98-68(111)49(25-28-58(81)104)91-75(118)63(78(6,7)123)89-41(5)103/h13-14,17-18,20-24,27,33,37-39,48-55,62-64,88,101,123-124H,15-16,19,25-26,28-32,34-36H2,1-12H3,(H2,81,104)(H2,82,105)(H2,83,106)(H2,84,107)(H2,85,108)(H2,86,109)(H,87,102)(H,89,103)(H,90,114)(H,91,118)(H,92,115)(H,93,113)(H,94,110)(H,95,117)(H,96,119)(H,97,120)(H,98,111)(H,99,112)(H,100,116)/t39-,48+,49+,50+,51+,52+,53+,54+,55+,62+,63-,64-,80+/m1/s1
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| InChIKey |
BXLQFBYIQRWZMP-BDMOBHBKSA-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